FN Thomson Reuters Web of Science™
VR 1.0
PT J
AU Lee, S
   Miller, N
   Abernathy, H
   Gerdes, K
   Manivannan, A
AF Lee, Shiwoo
   Miller, Nicholas
   Abernathy, Harry
   Gerdes, Kirk
   Manivannan, Ayyakkannu
TI Effect of Sr-Doped LaCoO3 and LaZrO3 Infiltration on the Performance of
   SDC-LSCF Cathode
SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY
LA English
DT Article
ID OXIDE FUEL-CELLS; INTERMEDIATE-TEMPERATURE SOFCS; ANODE-SUPPORTED SOFCS;
   IONIC-CONDUCTIVITY; STABILIZED ZIRCONIA; COMPOSITE CATHODES; OXYGEN
   REDUCTION; POLARIZATION; ELECTRODES; CERIA
AB The effects on performance of commercially produced solid oxide fuel cell (SOFC) were evaluated for two types of cathode infiltration: a mixed ionic-electronic conductor and an electronic insulator. The bi-layered cathode backbone consists of a thin, dual-phased functional layer containing Sm2O3-doped CeO2 (SDC) and La0.6Sr0.4Co0.2Fe0.8O3-delta (LSCF) and a thick current collecting layer of LSCF. The backbone was infiltrated with either La0.6Sr0.4CoO3 (LSCo) or La1.97Sr0.03Zr2O7 (LSZ) using nitrate solution precursors, followed by calcination at 850 or 950 degrees C, respectively. LSCo infiltration decreased the measured full cell overpotential by 28-40% after 6 wt % loading, and no further effect was observed with higher loading. The LSCo-infiltrated cells demonstrated stable performance for over 200 h of operation at 0.25 A/cm(2) and 750 degrees C. Conversely, cathode infiltration with electrically insulating LSZ pyrochlore had a negative influence on the cathode performance that became substantial with increased infiltrate loading. Characteristic wetting behavior of the two infiltrates on the composite backbone affects the dependency of infiltrate amounts on cathode performance. The results imply that the composite cathode reaction is primarily under the control of the surface exchange reaction rate. This comparative study demonstrates that the cathode performance of a commercially produced SOFC can be influenced by applying infiltrates in a simple process, and indicates that the infiltrate's electrocatalytic activity and conductivity must be carefully considered when infiltrating a standard SDC-LSCF cathode. (C) 2011 The Electrochemical Society. [DOI: 10.1149/1.3581026] All rights reserved.
C1 [Lee, Shiwoo; Miller, Nicholas; Abernathy, Harry; Gerdes, Kirk; Manivannan, Ayyakkannu] US DOE, Natl Energy Technol Lab, Morgantown, WV 26507 USA.
   [Miller, Nicholas] URS, Morgantown, WV 26507 USA.
RP Lee, S (reprint author), US DOE, Natl Energy Technol Lab, Morgantown, WV 26507 USA.
EM leesn@netl.doe.gov
RI Manivannan, Ayyakkannu/A-2227-2012
OI Manivannan, Ayyakkannu/0000-0003-0676-7918
FU National Research Council at DOE/NETL
FX This research was performed while the author, Shiwoo Lee, held a
   National Research Council Research Associateship Award at DOE/NETL.
NR 42
TC 25
Z9 25
U1 5
U2 46
PU ELECTROCHEMICAL SOC INC
PI PENNINGTON
PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA
SN 0013-4651
J9 J ELECTROCHEM SOC
JI J. Electrochem. Soc.
PY 2011
VL 158
IS 6
BP B735
EP B742
DI 10.1149/1.3581026
PG 8
WC Electrochemistry; Materials Science, Coatings & Films
SC Electrochemistry; Materials Science
GA 754KY
UT WOS:000289854700043
ER

PT J
AU Marina, OA
   Coyle, CA
   Engelhard, MH
   Pederson, LR
AF Marina, Olga A.
   Coyle, Christopher A.
   Engelhard, Mark H.
   Pederson, Larry R.
TI Mitigation of Sulfur Poisoning of Ni/Zirconia SOFC Anodes by Antimony
   and Tin
SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY
LA English
DT Article
ID OXIDE FUEL-CELLS; CRACKING CATALYSTS; TOLERANT ANODES; 111 SURFACES;
   NI-SN; NICKEL; PASSIVATION; SB; PD; 1ST-PRINCIPLES
AB Surface Sb/Ni and Sn/Ni alloys were found to efficiently minimize the negative effects of sulfur on the performance of Ni/zirconia anode-supported solid oxide fuel cells (SOFC). Prior to operating on fuel gas containing low concentrations of H2S, the nickel/zirconia anodes were briefly exposed to antimony or tin vapor, which only slightly affected the SOFC performance. During the subsequent exposures to 1 and 5 parts per million H2S, increases in anodic polarization losses were minimal compared to those observed for the standard nickel/zirconia anodes. Post-test x-ray photoelectron spectroscopy analyses showed that Sb and Sn tended to segregate to the surface of Ni particles, and further confirmed a significant reduction of adsorbed sulfur on the Ni surface in Ni-Sn and Ni-Sb samples compared to the Ni. The effect may be the result of weaker sulfur adsorption on bimetallic surfaces, adsorption site competition between sulfur and Sb or Sn on Ni, or other factors. The use of dilute binary alloys of Ni-Sb or Ni-Sn in the place of Ni, or brief exposure to Sb or Sn vapor, may be an effective means to counteract the effects of sulfur poisoning in SOFC anodes and Ni catalysts. Other advantages, including the suppression of coking, are also expected. (C) 2011 The Electrochemical Society. [DOI: 10.1149/1.3552357]
C1 [Marina, Olga A.; Coyle, Christopher A.; Engelhard, Mark H.] Pacific NW Natl Lab, Richland, WA 99352 USA.
   [Pederson, Larry R.] N Dakota State Univ, Ctr Nanoscale Sci & Engn, Fargo, ND 58102 USA.
RP Marina, OA (reprint author), Pacific NW Natl Lab, Richland, WA 99352 USA.
EM olga.marina@pnl.gov
RI Engelhard, Mark/F-1317-2010; 
OI Engelhard, Mark/0000-0002-5543-0812
FU Department of Energy's Office of Biological and Environmental Research
   and located at Pacific Northwest National Laboratory; U.S. Department of
   Energy by Battelle [AC06-76RLO 1830]
FX The technical contributions of J. F. Bonnett, G. W. Coffey, C. N.
   Cramer, Dr. D. J. Edwards, Dr. P. Nachimuthu, A. L. Schemer-Kohrn, and
   E. C. Thomsen are gratefully acknowledged. This work was supported by
   the U. S. Department of Energy, Office of Fossil Energy, National Energy
   Technology Laboratory through the SECA Coal-Based Systems Core Research
   Program. A portion of this research was performed using EMSL, a national
   scientific user facility sponsored by the Department of Energy's Office
   of Biological and Environmental Research and located at Pacific
   Northwest National Laboratory. Pacific Northwest National Laboratory is
   operated for the U.S. Department of Energy by Battelle under Contract
   No. AC06-76RLO 1830.
NR 52
TC 19
Z9 19
U1 1
U2 33
PU ELECTROCHEMICAL SOC INC
PI PENNINGTON
PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA
SN 0013-4651
J9 J ELECTROCHEM SOC
JI J. Electrochem. Soc.
PY 2011
VL 158
IS 4
BP B424
EP B429
DI 10.1149/1.3552357
PG 6
WC Electrochemistry; Materials Science, Coatings & Films
SC Electrochemistry; Materials Science
GA 729SX
UT WOS:000287972300023
ER

PT J
AU Marina, OA
   Pederson, LR
   Coyle, CA
   Thomsen, EC
   Edwards, DJ
AF Marina, Olga A.
   Pederson, Larry R.
   Coyle, Christopher A.
   Thomsen, Edwin C.
   Edwards, Danny J.
TI Polarization-Induced Interfacial Reactions Between Nickel and Selenium
   in Ni/Zirconia SOFC Anodes and Comparison with Sulfur Poisoning
SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY
LA English
DT Article
ID OXIDE FUEL-CELLS; COAL SYNGAS; NI; GAS; H2S; SURFACE; REGENERATION;
   DEGRADATION; TEMPERATURE; DIFFRACTION
AB Three distinctly different characteristic responses of a nickel/zirconia solid oxide fuel cell (SOFC) anode to the presence of 0.5-5 ppm hydrogen selenide in synthetic coal gas were observed, depending on temperature, pH(2)Se, and especially on the extent of anodic polarization. The first level of response was characterized by a modest decrease in power density to a new steady state. Mostly observed at high temperatures, low pH(2)Se, and low anodic polarizations, this response was similar to the effects caused by H(2)S, only with slower onset and lower reversibility. Higher anodic polarization at a constant current triggered a second level of response characterized by oscillatory behavior involving performance loss followed by recovery. Oscillations ceased when the current density was lowered. A third level of response, irreversible cell failure, could be induced by the increase in anodic polarization, additionally favored by low temperature and high pH(2)Se. Post-test analyses of failed cells revealed the extensive microstructural changes including the appearance of nickel selenide and nickel oxide at the anode/electrolyte interface. From bulk thermochemical considerations, the formation of nickel selenides could not be expected. Local chemical conditions created at the active interface appear to be of overriding importance with respect to the extent of Ni interactions with H(2)Se in coal gas. (C) 2010 The Electrochemical Society. [DOI: 10.1149/1.3505936] All rights reserved.
C1 [Marina, Olga A.; Coyle, Christopher A.; Thomsen, Edwin C.; Edwards, Danny J.] Pacific NW Natl Lab, Richland, WA 99352 USA.
   [Pederson, Larry R.] N Dakota State Univ, Ctr Nanoscale Sci & Engn, Fargo, ND 58102 USA.
RP Marina, OA (reprint author), Pacific NW Natl Lab, Richland, WA 99352 USA.
EM Olga.Marina@pnl.gov
FU US Department of Energy, Office of Fossil Energy, National Energy
   Technology Laboratory under the Solid State Energy Conversion Alliance
   (SECA); Battelle [AC06 76RLO 1830]
FX We are grateful to B. Arey for performing SEM/EDS and SEM-FIB analyses,
   to M. Engelhard for performing XPS analysis, and to C. N. Cramer and J.
   Bonnett for technical assistance. This work was supported by the US
   Department of Energy, Office of Fossil Energy, National Energy
   Technology Laboratory under the Solid State Energy Conversion Alliance
   (SECA) Coal-Based Systems program. Pacific Northwest National Laboratory
   (PNNL) is operated by Battelle for the US Department of Energy under
   contract no. AC06 76RLO 1830.
NR 41
TC 4
Z9 4
U1 4
U2 23
PU ELECTROCHEMICAL SOC INC
PI PENNINGTON
PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA
SN 0013-4651
J9 J ELECTROCHEM SOC
JI J. Electrochem. Soc.
PY 2011
VL 158
IS 1
BP B36
EP B43
DI 10.1149/1.3505936
PG 8
WC Electrochemistry; Materials Science, Coatings & Films
SC Electrochemistry; Materials Science
GA 686LN
UT WOS:000284697900014
ER

PT J
AU Nonoyama, N
   Okazaki, S
   Weber, AZ
   Ikogi, Y
   Yoshida, T
AF Nonoyama, Nobuaki
   Okazaki, Shinobu
   Weber, Adam Z.
   Ikogi, Yoshihiro
   Yoshida, Toshihiko
TI Analysis of Oxygen-Transport Diffusion Resistance in
   Proton-Exchange-Membrane Fuel Cells
SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY
LA English
DT Article
ID GAS-DIFFUSION; RELATIVE-HUMIDITY; WATER SORPTION; MASS-TRANSPORT;
   TEMPERATURE; PERFORMANCE; CATHODES; NAFION; LAYERS; MODEL
AB The quantification procedure of oxygen-transport resistances for different fuel-cell layers and phenomena is described. The total transport resistance is obtained from limiting-current measurements under conditions where oxygen diffusion is dominant (i.e., high flow rates, small cell size, humidified but subsaturated feeds, and low feed oxygen partial pressure). By systematically varying the experimental conditions, the contributions of molecular and Knudsen diffusion and permeation through the ionomer film covering the catalyst-layer agglomerates are determined. It is found that the ionomer-film resistance is dominant, especially at lower temperatures and lower Pt loadings. The calculated film properties through the ionomer hint that it is much more resistive than the bulk membrane for state-of-the-art cells. (C) 2011 The Electrochemical Society. [DOI: 10.1149/1.3546038]
C1 [Nonoyama, Nobuaki; Okazaki, Shinobu; Ikogi, Yoshihiro; Yoshida, Toshihiko] Toyota Motor Co Ltd, Higashifuji Tech Ctr, Shizuoka 4101193, Japan.
   [Weber, Adam Z.] Univ Calif Berkeley, Lawrence Berkeley Lab, Berkeley, CA 94720 USA.
RP Nonoyama, N (reprint author), Toyota Motor Co Ltd, Higashifuji Tech Ctr, Shizuoka 4101193, Japan.
EM nobuaki@nonoyama.tec.toyota.co.jp
OI Weber, Adam/0000-0002-7749-1624
NR 30
TC 78
Z9 78
U1 9
U2 75
PU ELECTROCHEMICAL SOC INC
PI PENNINGTON
PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA
SN 0013-4651
J9 J ELECTROCHEM SOC
JI J. Electrochem. Soc.
PY 2011
VL 158
IS 4
BP B416
EP B423
DI 10.1149/1.3546038
PG 8
WC Electrochemistry; Materials Science, Coatings & Films
SC Electrochemistry; Materials Science
GA 729SX
UT WOS:000287972300022
ER

PT J
AU Park, S
   Shao, YY
   Kou, R
   Viswanathan, VV
   Towne, SA
   Rieke, PC
   Liu, J
   Lin, YH
   Wang, Y
AF Park, Sehkyu
   Shao, Yuyan
   Kou, Rong
   Viswanathan, Vilayanur V.
   Towne, Silas A.
   Rieke, Peter C.
   Liu, Jun
   Lin, Yuehe
   Wang, Yong
TI Polarization Losses under Accelerated Stress Test Using Multiwalled
   Carbon Nanotube Supported Pt Catalyst in PEM Fuel Cells
SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY
LA English
DT Article
ID EXPERIMENTAL DIAGNOSTICS; PLATINUM DISSOLUTION; DURABILITY; CATHODE;
   DEGRADATION; PERFORMANCE; CORROSION; VOLTAGE; LAYER; ELECTROCATALYSTS
AB The electrochemical behavior for Pt catalysts supported on multiwalled carbon nanotubes and Vulcan XC-72 in proton exchange membrane (PEM) fuel cells under accelerated stress test at 1.2 V was examined by cyclic voltammetry, electrochemical impedance spectroscopy, and polarization technique. Pt catalyst supported on multiwalled carbon nanotubes exhibited a highly stable electrochemical surface area, oxygen reduction kinetics, and fuel cell performance under highly oxidizing conditions, indicating multiwalled carbon nanotubes have a high corrosion resistance and a strong interaction with Pt nanoparticles. Further analyses were conducted using Tafel slope, ohmic resistances, and limiting current density were conducted for the multiwalled carbon nanotube supported Pt catalyst from the actual polarization curve to differentiate kinetic, ohmic, and mass-transfer polarization losses. It was found that kinetic contribution to the total overpotential was the largest throughout the stress test. However, during accelerated stress test, the fraction of kinetic overpotential decreased, the fraction of ohmic overpotential increased, and the fraction of mass-transfer overpotential remained relatively constant. The increased fraction of ohmic overpotential suggests increased proton transport limitation in the catalyst layer. (C) 2011 The Electrochemical Society. [DOI: 10.1149/1.3530843] All rights reserved.
C1 [Park, Sehkyu; Shao, Yuyan; Kou, Rong; Viswanathan, Vilayanur V.; Towne, Silas A.; Rieke, Peter C.; Liu, Jun; Lin, Yuehe; Wang, Yong] Pacific NW Natl Lab, Richland, WA 99352 USA.
   [Wang, Yong] Washington State Univ, Gene & Linda Voiland Sch Chem Engn & Bioengn, Pullman, WA 99164 USA.
RP Park, S (reprint author), Pacific NW Natl Lab, Richland, WA 99352 USA.
EM yong.wang@pnl.gov
RI Park, Sehkyu/E-5153-2010; Shao, Yuyan/A-9911-2008; Lin,
   Yuehe/D-9762-2011; Wang, Yong/C-2344-2013
OI Shao, Yuyan/0000-0001-5735-2670; Lin, Yuehe/0000-0003-3791-7587; 
FU U.S. Department of Energy's (DOE's) Office of Energy Efficiency and
   Renewable Energy; DOE [DE-AC05-76L01830]
FX This work is supported by the U.S. Department of Energy's (DOE's) Office
   of Energy Efficiency and Renewable Energy Fuel Cell Technologies
   Program. PNNL is operated by Battelle for DOE under Contract
   DE-AC05-76L01830.
NR 40
TC 20
Z9 20
U1 3
U2 23
PU ELECTROCHEMICAL SOC INC
PI PENNINGTON
PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA
SN 0013-4651
J9 J ELECTROCHEM SOC
JI J. Electrochem. Soc.
PY 2011
VL 158
IS 3
BP B297
EP B302
DI 10.1149/1.3530843
PG 6
WC Electrochemistry; Materials Science, Coatings & Films
SC Electrochemistry; Materials Science
GA 712PE
UT WOS:000286677900029
ER

PT J
AU Piper, LFJ
   Preston, ARH
   Cho, SW
   DeMasi, A
   Chen, B
   Laverock, J
   Smith, KE
   Miara, LJ
   Davis, JN
   Basu, SN
   Pal, U
   Gopalan, S
   Saraf, L
   Kaspar, T
   Matsuura, AY
   Glans, PA
   Guo, JH
AF Piper, L. F. J.
   Preston, A. R. H.
   Cho, S. -W.
   DeMasi, A.
   Chen, B.
   Laverock, J.
   Smith, K. E.
   Miara, L. J.
   Davis, J. N.
   Basu, S. N.
   Pal, U.
   Gopalan, S.
   Saraf, Laxmikant
   Kaspar, Tiffany
   Matsuura, A. Y.
   Glans, P. -A.
   Guo, J. -H.
TI Soft X-Ray Spectroscopic Study of Dense Strontium-Doped Lanthanum
   Manganite Cathodes for Solid Oxide Fuel Cell Applications
SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY
LA English
DT Article
ID ABSORPTION-SPECTROSCOPY; ELECTRONIC-STRUCTURE; OXYGEN REDUCTION;
   POLARIZATION; LA1-XSRXMNO3; ACTIVATION; BEHAVIOR; PHOTOEMISSION;
   PEROVSKITES; PERFORMANCE
AB The evolution of the Mn charge state, chemical composition, and electronic structure of La(0.8)Sr(0.2)MnO(3) (LSMO) cathodes during the catalytic activation of solid oxide fuel cell (SOFC) has been studies using X-ray spectroscopy of as-processed, exposed, and activated dense thin LSMO films. Comparison of O K-edge and Mn L(3,2)-edge X-ray absorption spectra from the different stages of LSMO cathodes revealed that the largest change after the activation occurred in the Mn charge state with little change in the oxygen environment. Core-level X-ray photoemission spectroscopy and Mn L(3) resonant photoemission spectroscopy studies of exposed and as-processed LSMO determined that the SOFC environment (800 degrees C ambient pressure of O(2)) alone results in La deficiency (severest near the surface with Sr doping > 0.55) and a stronger Mn(4+) contribution, leading to the increased insulating character of the cathode prior to activation. Meanwhile, O K-edge X-ray absorption measurements support Sr/La enrichment nearer the surface, along with the formation of mixed Sr(x)Mn(y)O(z) and/or passive MnO(x) and SrO species. (C) 2010 The Electrochemical Society. [DOI: 10.1149/1.3519075] All rights reserved.
C1 [Piper, L. F. J.; Preston, A. R. H.; Cho, S. -W.; DeMasi, A.; Chen, B.; Laverock, J.; Smith, K. E.] Boston Univ, Dept Phys, Boston, MA 02215 USA.
   [Miara, L. J.; Davis, J. N.; Basu, S. N.; Pal, U.; Gopalan, S.] Boston Univ, Div Mat Sci & Engn, Boston, MA 02215 USA.
   [Saraf, Laxmikant; Kaspar, Tiffany] Pacific NW Natl Lab, Environm & Mol Sci Lab, Richland, WA 99352 USA.
   [Matsuura, A. Y.] Catholic Univ Louvain, PCPM, European Theoret Spect Facil, B-1348 Louvain, Belgium.
   [Glans, P. -A.; Guo, J. -H.] Univ Calif Berkeley, Lawrence Berkeley Lab, Adv Light Source, Berkeley, CA 94720 USA.
RP Piper, LFJ (reprint author), SUNY Binghamton, Dept Phys Appl Phys & Astron, Binghamton, NY 13902 USA.
EM lpiper@binghamton.edu
RI CHO, SANGWAN/A-6176-2011; Laverock, Jude/G-4537-2010; Piper,
   Louis/C-2960-2011; Glans, Per-Anders/G-8674-2016; Chen, Bo/C-5428-2017
OI Laverock, Jude/0000-0003-3653-8171; Piper, Louis/0000-0002-3421-3210;
   Chen, Bo/0000-0002-9263-5171
FU U.S. Department of Energy [DE-NT0004104]; Office of Science, Office of
   Basic Energy Sciences, of the U.S. Department of Energy
   [DE-AC02-05CH11231]; U.S. Department of Energy, Office of Science,
   Office of Basic Energy Sciences [DEAC02-98CH10886]; Department of
   Energy's Office of Biological and Environmental Research and located at
   Pacific Northwest National Laboratory
FX The BU program is supported by the U.S. Department of Energy grant no.
   DE-NT0004104. The Advanced Light Source is supported by the Director,
   Office of Science, Office of Basic Energy Sciences, of the U.S.
   Department of Energy under contract no. DE-AC02-05CH11231. Use of the
   National Synchrotron Light Source, Brookhaven National Laboratory, was
   supported by the U.S. Department of Energy, Office of Science, Office of
   Basic Energy Sciences, under contract no. DEAC02-98CH10886. A portion of
   the research was performed using EMSL, a national scientific user
   facility sponsored by the Department of Energy's Office of Biological
   and Environmental Research and located at Pacific Northwest National
   Laboratory.
NR 40
TC 17
Z9 17
U1 3
U2 31
PU ELECTROCHEMICAL SOC INC
PI PENNINGTON
PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA
SN 0013-4651
J9 J ELECTROCHEM SOC
JI J. Electrochem. Soc.
PY 2011
VL 158
IS 2
BP B99
EP B105
DI 10.1149/1.3519075
PG 7
WC Electrochemistry; Materials Science, Coatings & Films
SC Electrochemistry; Materials Science
GA 700SW
UT WOS:000285765600025
ER

PT J
AU Wang, S
   Cruse, TA
   Krumpelt, M
   Ingram, BJ
   Salvador, PA
AF Wang, S.
   Cruse, T. A.
   Krumpelt, M.
   Ingram, B. J.
   Salvador, P. A.
TI Microstructural Degradation of (La,Sr)MnO3/YSZ Cathodes in Solid Oxide
   Fuel Cells with Uncoated E-Brite Interconnects
SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY
LA English
DT Article
ID DOPED LAMNO3 ELECTRODES; WASTE INCINERATION PROCESSES;
   CHROMIUM-CONTAINING ALLOY; SOFC CATHODES; VOLATILITY CALCULATIONS;
   FERRITIC ALLOY; DEPOSITION; AIR; PERFORMANCE; THERMODYNAMICS
AB Transmission electron microscopy was used to investigate the local chemistry and microstructure of the active cathodes in solid oxide fuel cells operated for 500 h (at 700 and 800 degrees C) under different electrochemical conditions while exposed to a chromia-forming stainless steel. Several distinct microstructural changes were observed owing to chromium interactions with the (La,Sr)MnO3 (LSM)-yttria stabilized zirconia (YSZ) cathode; the nature and magnitude of which depended on the temperature, electrochemical load, and physical location. Nanosized particles of (Cr,Mn)(3)O-4 and Cr2O3 were observed on the surface of the YSZ, regardless of the overall extent of degradation; the quantity increased with decreasing temperature and increasing current. The results indicate that Mn species facilitate the formation of a stable Cr-Mn-O nuclei on the YSZ, on which further growth occurs, including growth of Cr2O3. In cases of severe performance degradation, LSM decomposes completely, which does not appear to be strongly correlated with the nanoparticles on the YSZ, but results from a more destructive mechanism. Following this decomposition, severe pore filling of Cr-containing species occurs. The amount of microstructural degradation was largest near the cathode/electrolyte interface directly beneath the interconnect-cathode contact channels. These results indicate that two distinct mechanisms of degradation occur, with the electrochemical decomposition of (La,Sr)MnO3 as the primary cause for severe performance degradation. (C) 2010 The Electrochemical Society. [DOI: 10.1149/1.3515073] All rights reserved.
C1 [Wang, S.; Salvador, P. A.] Carnegie Mellon Univ, Dept Mat Sci & Engn, Pittsburgh, PA 15213 USA.
   [Cruse, T. A.; Krumpelt, M.; Ingram, B. J.] Argonne Natl Lab, Argonne, IL 60439 USA.
   [Wang, S.] Sichuan Univ, Analyt & Testing Ctr, Chengdu 610064, Peoples R China.
RP Wang, S (reprint author), Carnegie Mellon Univ, Dept Mat Sci & Engn, Pittsburgh, PA 15213 USA.
EM paulsalvador@cmu.edu
RI Salvador, Paul/A-9435-2011
OI Salvador, Paul/0000-0001-7106-0017
FU U.S. Department of Energy, Office of Fossil Energy, Solid State Energy
   Conversion Alliance
FX This work was funded by the U.S. Department of Energy, Office of Fossil
   Energy, Solid State Energy Conversion Alliance, with Wayne Surdoval as
   the coordinator and Lane Wilson and Briggs White as the program
   managers.
NR 40
TC 4
Z9 4
U1 0
U2 13
PU ELECTROCHEMICAL SOC INC
PI PENNINGTON
PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA
SN 0013-4651
J9 J ELECTROCHEM SOC
JI J. Electrochem. Soc.
PY 2011
VL 158
IS 2
BP B152
EP B158
DI 10.1149/1.3515073
PG 7
WC Electrochemistry; Materials Science, Coatings & Films
SC Electrochemistry; Materials Science
GA 700SW
UT WOS:000285765600032
ER

PT J
AU Yoon, W
   Weber, AZ
AF Yoon, Wonseok
   Weber, Adam Z.
TI Modeling Low-Platinum-Loading Effects in Fuel-Cell Catalyst Layers
SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY
LA English
DT Article
ID OXYGEN REDUCTION REACTION; MASS-TRANSPORT LIMITATIONS; GAS-DIFFUSION
   ELECTRODES; RELATIVE-HUMIDITY; AGGLOMERATE MODEL; PROTON CONDUCTIVITY;
   MATHEMATICAL-MODEL; CATHODE; PEMFC; KINETICS
AB The cathode catalyst layer within a proton-exchange-membrane fuel cell is the most complex and critical, yet least understood, layer within the cell. The exact method and equations for modeling this layer are still being revised and will be discussed in this paper, including a 0.8 reaction order, existence of Pt oxide, possible non-isopotential agglomerates, and the impact of a film resistance towards oxygen transport. While the former assumptions are relatively straightforward to understand and implement, the latter film resistance is shown to cause increased mass-transport limitations with low Pt-loading catalyst layers. Model results demonstrate that the increased oxygen flux and/or diffusion pathway through the film can substantially decrease performance. Also, some scale-up concepts from the agglomerate scale to the more macroscopic porous-electrode scale are discussed and the resulting optimization scenarios investigated. (C) 2011 The Electrochemical Society. [DOI: 10.1149/1.3597644] All rights reserved.
C1 [Yoon, Wonseok; Weber, Adam Z.] Univ Calif Berkeley, Lawrence Berkeley Lab, Environm Energy Technol Div, Berkeley, CA 94720 USA.
RP Yoon, W (reprint author), Univ Calif Berkeley, Lawrence Berkeley Lab, Environm Energy Technol Div, Berkeley, CA 94720 USA.
EM azweber@lbl.gov
OI Weber, Adam/0000-0002-7749-1624
FU Office of Hydrogen, Fuel Cell, and Infra-structure Technologies, of the
   U.S. Department of Energy [DE-AC02-05CH11231]; CRADA [LB08003874]
FX The authors would like to thank Nobuaki Nonoyama and Rohit Makharia for
   their helpful discussions. Funding for this project was provided by the
   Assistant Secretary for Energy Efficiency and Renewable Energy, Office
   of Hydrogen, Fuel Cell, and Infra-structure Technologies, of the U.S.
   Department of Energy under contract number DE-AC02-05CH11231 and CRADA
   agreement LB08003874 between LBNL and Toyota Motor Company.
NR 63
TC 50
Z9 50
U1 2
U2 33
PU ELECTROCHEMICAL SOC INC
PI PENNINGTON
PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA
SN 0013-4651
J9 J ELECTROCHEM SOC
JI J. Electrochem. Soc.
PY 2011
VL 158
IS 8
BP B1007
EP B1018
DI 10.1149/1.3597644
PG 12
WC Electrochemistry; Materials Science, Coatings & Films
SC Electrochemistry; Materials Science
GA 784JV
UT WOS:000292154300020
ER

PT J
AU Lillard, RS
   Vasquez, G
   Bahr, DF
AF Lillard, R. S.
   Vasquez, G., Jr.
   Bahr, D. F.
TI The Kinetics of Anodic Dissolution and Repassivation on Stainless Steel
   304L in Solutions Containing Nitrate
SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY
LA English
DT Article
ID CHEMICAL-COMPOSITION; PASSIVE FILMS; ALLOYS; GROWTH; TITANIUM; BEHAVIOR;
   ACID
AB In this paper we investigate the influence of nitrate (NO(3)) on the dissolution and repassivation kinetics of freshly bared stainless steel 304L surfaces generated during scratch tests. To differentiate anodic dissolution from film formation during early decay times, t < 20 ms, we have developed a mathematical expression for fitting this portion of the transient. The expression assumes the total current owes to dissolution plus film formation where the oxide coverage is derived from Avrami growth kinetics. In this manner the approach allows the investigator to separate the film formation and dissolution currents from the decay transient and analyze them individually. It is shown that film formation in 0.9 M NO(3)(-) occurs more rapidly as compared to 0.1 M chloride (Cl(-)). In addition, NO(3)(-) was characterized by thinner films (< 0.6 nm) and higher electric field strengths (1.1 x 10(7) V/cm) at early times. Correspondingly, increasing Cl- concentration from 0.1 to 0.9 M resulted in thicker passive films (0.6-2.2 nm) and lower electric field strengths (3.7 x 10(6) V/cm). (C) 2011 The Electrochemical Society. [DOI: 10.1149/1.3574367] All rights reserved.
C1 [Lillard, R. S.; Vasquez, G., Jr.] Los Alamos Natl Lab, Div Mat Sci & Technol, Mat Corros & Environm Effects Lab, Los Alamos, NM 87545 USA.
   [Bahr, D. F.] Washington State Univ, Sch Mech & Mat Engn, Pullman, WA 99164 USA.
RP Lillard, RS (reprint author), Los Alamos Natl Lab, Div Mat Sci & Technol, Mat Corros & Environm Effects Lab, Los Alamos, NM 87545 USA.
EM lillard@lanl.gov
RI Bahr, David/A-6521-2012; Street, Steven/A-5398-2015
OI Bahr, David/0000-0003-2893-967X; Street, Steven/0000-0002-8999-3701
FU U.S. Department of Energy [DE-AC5206NA25396]; DOE Office of Science
   [SCPML58]
FX The Los Alamos National Laboratory is operated by Los Alamos National
   Security LLC for the National Nuclear Security Administration of the
   U.S. Department of Energy under contract DE-AC5206NA25396. We thank
   David Kolman, and Chris Taylor for helpful comments along the way. We
   also thank Markus Berndt for translating the Ratzer-Scheibe '79 paper.
   The authors are grateful for the support of the DOE Office of Science
   EMSP Program SCPML58, Mike Kuperberg and Roland Hirsch Program Managers.
NR 24
TC 10
Z9 10
U1 2
U2 10
PU ELECTROCHEMICAL SOC INC
PI PENNINGTON
PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA
SN 0013-4651
J9 J ELECTROCHEM SOC
JI J. Electrochem. Soc.
PY 2011
VL 158
IS 6
BP C194
EP C201
DI 10.1149/1.3574367
PG 8
WC Electrochemistry; Materials Science, Coatings & Films
SC Electrochemistry; Materials Science
GA 754KY
UT WOS:000289854700050
ER

PT J
AU Kim, SK
   Hoffmann-Eifert, S
   Reiners, M
   Waser, R
AF Kim, Seong Keun
   Hoffmann-Eifert, Susanne
   Reiners, Marcel
   Waser, Rainer
TI Relation Between Enhancement in Growth and Thickness-Dependent
   Crystallization in ALD TiO2 Thin Films
SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY
LA English
DT Article
ID ATOMIC-LAYER DEPOSITION; TITANIUM-DIOXIDE; RU ELECTRODE; ISOPROPOXIDE;
   MORPHOLOGY; PRECURSOR; OXIDES; CYCLE
AB TiO2 films were grown by atomic layer deposition (ALD) with Ti(O-i-Pr)(4) and H2O. Below a critical film thickness the grown TiO2 films exhibited an amorphous structure. The growth rate of the amorphous films was constant at about 0.055 nm/cycle irrespective of the susceptor temperature. Films which exceeded the critical thickness showed a polycrystalline structure. The growth rate of the thicker crystallized films was higher by a factor of about 2 compared to the value of the thin amorphous films. In this study it is shown that the abrupt increase in the growth rate is caused by an increase in the density of hydroxyl groups on the reaction surface rather than by a certain surface roughening accompanying the crystallization process. (c) 2010 The Electrochemical Society. [DOI: 10.1149/1.3507258] All rights reserved.
C1 Forschungszentrum Julich, Inst Solid State Res, D-52425 Julich, Germany.
   Forschungszentrum Julich, Julich Aachen Res Alliance JARA FIT, D-52425 Julich, Germany.
RP Kim, SK (reprint author), Argonne Natl Lab, 9700 S Cass Ave, Argonne, IL 60439 USA.
EM seongkeun@anl.gov
RI Kim, Seong Keun/D-3809-2011; Waser, Rainer/J-6103-2013; Hoffmann-Eifert,
   Susanne/J-9432-2013
OI Kim, Seong Keun/0000-0001-8712-7167; Waser, Rainer/0000-0002-9080-8980;
   Hoffmann-Eifert, Susanne/0000-0003-1682-826X
FU Alexander von Humboldt Stiftung (AvH)
FX The authors thank Dr. U. Breuer for XRF analysis, Dr. S. Mi for HRTEM
   analysis, Dr. M. Muller for support with contact angle measurements, and
   M. Gebauer, M. Gerst, and H. John for technical support. One of the
   authors (S. K. Kim) acknowledges Alexander von Humboldt Stiftung (AvH)
   for awarding him a research fellowship.
NR 22
TC 22
Z9 22
U1 0
U2 34
PU ELECTROCHEMICAL SOC INC
PI PENNINGTON
PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA
SN 0013-4651
J9 J ELECTROCHEM SOC
JI J. Electrochem. Soc.
PY 2011
VL 158
IS 1
BP D6
EP D9
DI 10.1149/1.3507258
PG 4
WC Electrochemistry; Materials Science, Coatings & Films
SC Electrochemistry; Materials Science
GA 686LN
UT WOS:000284697900028
ER

PT J
AU Oh, J
   Shin, YC
   Thompson, CV
AF Oh, Jihun
   Shin, Yong Cheol
   Thompson, Carl V.
TI A Tungsten Interlayer Process for Fabrication of Through-Pore AAO
   Scaffolds on Gold Substrates
SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY
LA English
DT Article
ID ANODIC ALUMINA FILMS; NANOWIRE ARRAYS; OXIDE-FILMS; TEMPLATE;
   ANODIZATION; SILICON; GROWTH; GLASS
AB A W interlayer process is demonstrated for fabrication of a through-pore nanoporous anodic aluminum oxide (AAO) scaffold on gold substrates. The W interlayer process comprises anodization of an Al/W/Au trilayer for the formation of an AAO scaffold with a WO(3) extrusion at the pore bottom and selective removal of the WO(3) to expose the surface of the substrate, without modifying the nanostructure of the scaffold. Structural and kinetic studies of the WO(3) extrusion formation revealed that the anodization of W consumes a fixed thickness of the W layer in acidic electrolytes and that the thickness depends strongly on the anodic voltage. Based on this study, the optimum thickness of a W interlayer in the Al/W/Au trilayer was determined for various anodization conditions. Through-pore AAOs were fabricated on Au substrates using optimum W thicknesses (10 and 20 nm) in 0.3 M sulfuric acid at 25 V, 0.3 M oxalic acid at 40 V, and 5 wt % phosphoric acid at 86 V, without a violent O(2) evolution reaction and without changing the pore diameter. With the resulting AAO scaffolds, vertically aligned freestanding Au and Pt nanowires with diameters ranging from about 12 nm to about 120 nm were grown by electrodeposition on a Au substrate. The methodology demonstrated here should be generally applicable to other inert metallic substrates/underlayers. (c) 2010 The Electrochemical Society.
C1 [Oh, Jihun; Shin, Yong Cheol; Thompson, Carl V.] MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA.
RP Oh, J (reprint author), Natl Renewable Energy Lab, 1617 Cole Blvd, Golden, CO 80401 USA.
EM cthomp@mit.edu
RI Oh, Jihun/B-7085-2013
OI Oh, Jihun/0000-0001-6465-6736
FU Singapore-MIT Alliance; NSF MSERC at MIT
FX We acknowledge Professor H. I. Smith and Professor K. K. Berggren for
   use of the Nanostructures Laboratory at MIT. We also thank the
   Microsystems Technology Laboratories at MIT for film deposition
   facilities. This work was supported by the Singapore-MIT Alliance and
   the NSF MSERC program at MIT.
NR 25
TC 5
Z9 5
U1 3
U2 18
PU ELECTROCHEMICAL SOC INC
PI PENNINGTON
PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA
SN 0013-4651
J9 J ELECTROCHEM SOC
JI J. Electrochem. Soc.
PY 2011
VL 158
IS 1
BP K11
EP K15
DI 10.1149/1.3514606
PG 5
WC Electrochemistry; Materials Science, Coatings & Films
SC Electrochemistry; Materials Science
GA 686LN
UT WOS:000284697900053
ER

PT J
AU Pathak, S
   Swadener, JG
   Kalidindi, SR
   Courtland, HW
   Jepsen, KJ
   Goldman, HM
AF Pathak, Siddhartha
   Swadener, J. Gregory
   Kalidindi, Surya R.
   Courtland, Hayden-William
   Jepsen, Karl J.
   Goldman, Haviva M.
TI Measuring the dynamic mechanical response of hydrated mouse bone by
   nanoindentation
SO JOURNAL OF THE MECHANICAL BEHAVIOR OF BIOMEDICAL MATERIALS
LA English
DT Article
DE Bone; Viscoelasticity; Nanoindentation
ID STRESS-STRAIN CURVES; DEPTH-SENSING INDENTATION; EFFECTIVE ZERO-POINT;
   CORTICAL BONE; NANOMECHANICAL PROPERTIES; VISCOELASTIC PROPERTIES;
   GENETIC-VARIATION; TRABECULAR BONE; SURFACE DETECTION; NANO-INDENTATION
AB This study demonstrates a novel approach to characterizing hydrated bone's viscoelastic behavior at lamellar length scales using dynamic indentation techniques. We studied the submicron-level viscoelastic response of bone tissue from two different inbred mouse strains, A/J and B6, with known differences in whole bone and tissue-level mechanical properties. Our results show that bone having a higher collagen content or a lower mineral-to-matrix ratio demonstrates a trend towards a larger viscoelastic response. When normalized for anatomical location relative to biological growth patterns in the antero-medial (AM) cortex, bone tissue from B6 femora, known to have a lower mineral-to-matrix ratio, is shown to exhibit a significantly higher viscoelastic response compared to A/J tissue. Newer bone regions with a higher collagen content (closer to the endosteal edge of the AM cortex) showed a trend towards a larger viscoelastic response. Our study demonstrates the feasibility of this technique for analyzing local composition-property relationships in bone. Further, this technique of viscoelastic nanoindentation mapping of the bone surface at these submicron length scales is shown to be highly advantageous in studying subsurface features, such as porosity, of wet hydrated biological specimens, which are difficult to identify using other methods. (C) 2010 Elsevier Ltd. All rights reserved.
C1 [Pathak, Siddhartha; Kalidindi, Surya R.] Drexel Univ, Dept Mat Sci & Engn, Philadelphia, PA 19104 USA.
   [Pathak, Siddhartha] Swiss Fed Lab Mat Sci & Technol, EMPA, CH-3602 Thun, Switzerland.
   [Swadener, J. Gregory] Los Alamos Natl Lab, Ctr Integrated Nanotechnol, Los Alamos, NM 87545 USA.
   [Swadener, J. Gregory] Aston Univ, Birmingham B4 7ET, W Midlands, England.
   [Kalidindi, Surya R.] Drexel Univ, Dept Mech Engn & Mech, Philadelphia, PA 19104 USA.
   [Courtland, Hayden-William] Mt Sinai Sch Med, Div Endocrinol Diabet & Bone Dis, New York, NY 10029 USA.
   [Jepsen, Karl J.] Mt Sinai Sch Med, Dept Orthopaed, New York, NY 10029 USA.
   [Goldman, Haviva M.] Drexel Univ, Coll Med, Philadelphia, PA 19129 USA.
RP Pathak, S (reprint author), CALTECH, 1200 E Calif Blvd,MC 309-81, Pasadena, CA 91125 USA.
EM sp324@drexel.edu
RI Kalidindi, Surya/A-1024-2007; 
OI Swadener, John G/0000-0001-5493-3461; Kalidindi,
   Surya/0000-0001-6909-7507
FU National Institutes of Health (NIH) [AR044927]; Sigma Xi; Los Alamos
   National Laboratory, Los Alamos
FX This work was supported by grants from the National Institutes of Health
   (NIH AR044927). S.P. wishes to acknowledge the support from the 2007
   Sigma Xi Grants-in-Aid of Research (GIAR) program and the 2007 Center
   for Integrated Nanotechnologies (CINT) user proposal grant for use of
   facilities at the Los Alamos National Laboratory, Los Alamos, NM. Thanks
   also to Phil Nasser at MSSM for assistance with sample preparation, and
   to Ryan J. Stromberg at Hysitron Inc. for help with the nano-DMA (R)
   technique.
NR 68
TC 34
Z9 38
U1 2
U2 17
PU ELSEVIER SCIENCE BV
PI AMSTERDAM
PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
SN 1751-6161
J9 J MECH BEHAV BIOMED
JI J. Mech. Behav. Biomed. Mater.
PD JAN
PY 2011
VL 4
IS 1
BP 34
EP 43
DI 10.1016/j.jmbbm.2010.09.002
PG 10
WC Engineering, Biomedical; Materials Science, Biomaterials
SC Engineering; Materials Science
GA 705KD
UT WOS:000286126400005
PM 21094478
ER

PT J
AU Enoki, M
   Fujita, M
   Iikubo, S
   Tranquada, JM
   Yamada, K
AF Enoki, Masanori
   Fujita, Masaki
   Iikubo, Satoshi
   Tranquada, John M.
   Yamada, Kazuyoshi
TI Incommensurate Magnetic Excitation in Spin-Glass Phase of Bi2201 Cuprate
SO JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN
LA English
DT Article
DE high-T-c cuprates; neutron scattering; magnetic excitation; Bi2201
AB Static and dynamic magnetic susceptibilities of lightly-doped Bi2.4Sr1.6CuO6+y were studied by a SQUID magnetometer and triple-axis neutron spectrometers. The static magnetic susceptibility showed a difference between field-cooled and zero-field-cooled processes at low temperature, showing a spin-glass-like behavior. The irreversibility temperature was determined to be T-sg similar to 3 K, which is slightly lower than T-sg of 5-6 K in the lightly-doped LSCO with similar hole concentration. Furthermore, we have confirmed the existence of low-energy spin fluctuations with the spatially modulated spin correlation along diagonal to Cu-O bond direction in the Bi2201 system for the first time. This observation is consistent with the previously reported result for the spin-glass phase of LSCO. The magnetic intensity chi ''(omega) measured at the energy transfer of 1 meV drastically developed below 100 K, while that at 6 meV shows a gradual increase below 200 K with decreasing the temperature. Although the spin fluctuations slow down upon cooling, no well defined static order was detected even at 6 K. Our results suggest that the diagonal incommensurate spin correlation is common in the spin-glass phase of single layer cuprate-oxide. The development of static component, however, is different between the Bi2201 and LSCO systems and would be affected by the interlayer coupling and/or the cation disorder on the A-site.
C1 [Enoki, Masanori] Tohoku Univ, Dept Phys, Sendai, Miyagi 9808578, Japan.
   [Fujita, Masaki] Tohoku Univ, Inst Mat Res, Sendai, Miyagi 9808577, Japan.
   [Iikubo, Satoshi] Kyushu Inst Technol, Grad Sch Life Sci & Syst Engn, Kitakyushu, Fukuoka 8080196, Japan.
   [Tranquada, John M.] Brookhaven Natl Lab, Upton, NY 11973 USA.
   [Yamada, Kazuyoshi] Tohoku Univ, World Premier Int Res Ctr Initiat, Sendai, Miyagi 9808577, Japan.
RP Enoki, M (reprint author), Tohoku Univ, Dept Phys, Sendai, Miyagi 9808578, Japan.
EM enyokin@imr.tohoku.ac.jp
NR 12
TC 2
Z9 2
U1 0
U2 0
PU PHYSICAL SOC JAPAN
PI TOKYO
PA YUSHIMA URBAN BUILDING 5F, 2-31-22 YUSHIMA, BUNKYO-KU, TOKYO, 113-0034,
   JAPAN
SN 0031-9015
J9 J PHYS SOC JPN
JI J. Phys. Soc. Jpn.
PD JAN 1
PY 2011
VL 80
SU B
AR SB026
DI 10.1143/JPSJS.80SB.SB026
PG 4
WC Physics, Multidisciplinary
SC Physics
GA V44PV
UT WOS:000209761800026
ER

PT J
AU Granroth, GE
AF Granroth, Garrett E.
TI Advances in Neutron Spectroscopy and High Magnetic Field Instrumentation
   for Studies of Correlated Electron Systems
SO JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN
LA English
DT Article
DE neutron spectroscopy; inelastic neutron scattering; quantum magnetism;
   pulsed magnet
AB Neutron Spectroscopy has provided critical information on the magnetism in correlated electron systems. Specifically quantum magnets, superconductors, and multi-ferroics are areas of productive research. A discussion of recent measurements on the SEQUOIA spectrometer will provide examples of how novel instrumentation concepts are used on the latest generation of spectrometers to extend our knowledge in such systems. The now ubiquitous function of sample rotation allows for full mapping of volumes of Q and omega space. An instrument focused on low angles could extend these maps to cover more of the first Brillioun zone. Innovative chopper cascades allow two unique modes of operation. Multiplexed measurements allow the simultaneous measurement of high and low energy features in an excitation spectrum. Alternatively, by limiting the neutron bandwidth incident on the Fermi Chopper, background from subsequent time frames is removed; enabling the observation of weak, large energy transfer features. Finally the implementation of event-based detection for neutron experiments is essential for time correlated experiments. Diffraction studies of the high field spin states in MnWO4 using magnetic fields up to 30 T, provided by a pulsed magnet, illustrate this method. Expanding the high field studies to spectroscopy will require a novel instrument, focused around a world class DC magnet, like Zeemans proposed for the SNS.
C1 [Granroth, Garrett E.] Oak Ridge Natl Lab, Neutron Scattering Sci Div, Oak Ridge, TN 37831 USA.
RP Granroth, GE (reprint author), Oak Ridge Natl Lab, Neutron Scattering Sci Div, Oak Ridge, TN 37831 USA.
EM granrothge@ornl.gov
NR 31
TC 1
Z9 1
U1 0
U2 0
PU PHYSICAL SOC JAPAN
PI TOKYO
PA YUSHIMA URBAN BUILDING 5F, 2-31-22 YUSHIMA, BUNKYO-KU, TOKYO, 113-0034,
   JAPAN
SN 0031-9015
J9 J PHYS SOC JPN
JI J. Phys. Soc. Jpn.
PD JAN 1
PY 2011
VL 80
SU B
AR SB016
DI 10.1143/JPSJS.80SB.SB016
PG 6
WC Physics, Multidisciplinary
SC Physics
GA V44PV
UT WOS:000209761800016
ER

PT J
AU Stone, MB
   Tulk, CA
   dos Santos, A
   Molaison, JJ
   Chang, S
   Leao, JB
   Samulon, EC
   Shapiro, MC
   Fisher, IR
AF Stone, M. B.
   Tulk, C. A.
   dos Santos, A.
   Molaison, J. J.
   Chang, S.
   Leao, J. B.
   Samulon, E. C.
   Shapiro, M. C.
   Fisher, I. R.
TI Pressure Dependent Diffraction and Spectroscopy of a Dimerized
   Antiferromagnet
SO JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN
LA English
DT Article
DE neutron scattering; pressure effect; spin-dimers; antiferromagnet
AB We present pressure dependent neutron diffraction and inelastic neutron scattering measurements of the dimerized antiferromagnet Ba3Mn2O8. The room temperature diffraction measurements reveal a linear decrease in lattice constant as a function of applied pressure. No structural transitions are observed. The low-temperature neutron spectroscopy measurements indicate a small change in magnetic scattering intensity in the vicinity of the spin gap for pressures up to P = 0.6 Gpa.
C1 [Stone, M. B.; Tulk, C. A.; dos Santos, A.; Molaison, J. J.] Oak Ridge Natl Lab, Neutron Scattering Sci Div, Oak Ridge, TN 37831 USA.
   [Chang, S.; Leao, J. B.] NIST, Ctr Neutron Res, Gaithersburg, MD 20899 USA.
   [Samulon, E. C.; Shapiro, M. C.; Fisher, I. R.] Stanford Univ, Dept Appl Phys, Stanford, CA 94305 USA.
   [Samulon, E. C.; Shapiro, M. C.; Fisher, I. R.] Stanford Univ, Geballe Lab Adv Mat, Stanford, CA 94305 USA.
RP Stone, MB (reprint author), Oak Ridge Natl Lab, Neutron Scattering Sci Div, Oak Ridge, TN 37831 USA.
EM stonemb@ornl.gov
RI Tulk, Chris/R-6088-2016
OI Tulk, Chris/0000-0003-3400-3878
NR 19
TC 0
Z9 0
U1 0
U2 0
PU PHYSICAL SOC JAPAN
PI TOKYO
PA YUSHIMA URBAN BUILDING 5F, 2-31-22 YUSHIMA, BUNKYO-KU, TOKYO, 113-0034,
   JAPAN
SN 0031-9015
J9 J PHYS SOC JPN
JI J. Phys. Soc. Jpn.
PD JAN 1
PY 2011
VL 80
SU B
AR SB005
DI 10.1143/JPSJS.80SB.SB005
PG 4
WC Physics, Multidisciplinary
SC Physics
GA V44PV
UT WOS:000209761800005
ER

PT J
AU Stevanovic, S
   Tripkovic, D
   Poleti, D
   Rogan, J
   Tripkovic, A
   Jovanovic, VM
AF Stevanovic, Sanja
   Tripkovic, Dusan
   Poleti, Dejan
   Rogan, Jelena
   Tripkovic, Amalija
   Jovanovic, Vladislava M.
TI Microwave synthesis and characterization of Pt and Pt-Rh-Sn
   electrocatalysts for ethanol oxidation
SO JOURNAL OF THE SERBIAN CHEMICAL SOCIETY
LA English
DT Article
DE Pt-Rh-Sn catalyst; ethanol oxidation; polyol synthesis; microwave
   irradiation; STM
ID FUEL-CELLS; METAL NANOCLUSTERS; CATALYSTS; ELECTROOXIDATION;
   NANOPARTICLES; PLATINUM; DEMS; IRRADIATION; PTRU/C
AB Carbon-supported Pt and Pt-Rh-Sn catalysts were synthesized by the microwave-polyol method in ethylene glycol solution and were investigated in the ethanol electro-oxidation reaction. The catalysts were characterized in terms of structure, morphology and composition employing the X-ray diffraction (XRD), scanning tunneling microscopy and energy-dispersive X-ray spectroscopy techniques. The STM analysis indicated rather uniform particles and particle sizes below 2 nm for both catalysts. The XRD analysis of the Pt/C catalyst revealed two phases, one with the main characteristic peaks of the face-centered cubic crystal structure (fcc) of platinum and the other related to the graphite-like structure of the carbon support, Vulcan XC-72R. However, in the XRD pattern of the Pt-Rh-Sn/C catalyst, diffraction peaks for Pt, Rh or Sn could not be resolved, indicating extremely low crystallinity. The small particle sizes and homogeneous size distributions of both catalysts could be attributed to the advantages of the microwave-assisted modified polyol process in ethylene glycol solution. The Pt-Rh-Sn/C catalyst was highly active for ethanol oxidation with the onset potential shifted by more than 150 mV to more negative values and with currents nearly 5 times higher in comparison to the Pt/C catalyst. The stability tests of the catalysts, as studied by chronoamperometric experiments, revealed that the Pt-Rh-Sn/C catalyst was evidently less poisoned than the Pt/C catalyst. The increased activity of Pt-Rh-Sn/C in comparison to Pt/C catalyst was most probably promoted by the bi-functional mechanism and the electronic effect of the alloyed metals.
C1 [Stevanovic, Sanja; Tripkovic, Amalija; Jovanovic, Vladislava M.] Univ Belgrade, ICTM, Dept Electrochem, Belgrade, Serbia.
   [Tripkovic, Dusan] Argonne Natl Lab, Div Mat Sci, Argonne, IL 60439 USA.
   [Poleti, Dejan; Rogan, Jelena] Univ Belgrade, Fac Technol & Met, Belgrade 11000, Serbia.
RP Stevanovic, S (reprint author), Univ Belgrade, ICTM, Dept Electrochem, Njegoseva 12, Belgrade, Serbia.
EM sanjat@tmf.bg.ac.rs
FU Ministry of Education and Science of the Republic of Serbia [172060]
FX This work was financially supported by the Ministry of Education and
   Science of the Republic of Serbia, Contract No. 172060.
NR 31
TC 1
Z9 1
U1 4
U2 32
PU SERBIAN CHEMICAL SOC
PI BELGRADE
PA KARNEGIJEVA 4, 11 120 BELGRADE, SERBIA
SN 0352-5139
J9 J SERB CHEM SOC
JI J. Serb. Chem. Soc.
PY 2011
VL 76
IS 12
BP 1673
EP 1685
DI 10.2298/JSC110405166S
PG 13
WC Chemistry, Multidisciplinary
SC Chemistry
GA 872AD
UT WOS:000298777900008
ER

PT J
AU Golovchak, R
   Shpotyuk, O
   Kozdras, A
   Riley, BJ
   Sundaram, SK
   McCloy, JS
AF Golovchak, R.
   Shpotyuk, O.
   Kozdras, A.
   Riley, B. J.
   Sundaram, S. K.
   McCloy, J. S.
TI Radiation effects in physical aging of binary As-S and As-Se glasses
SO JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY
LA English
DT Article; Proceedings Paper
CT 32nd Italian Natl Conference of Calorimetry and Thermal Analysis
CY MAY 25-27, 2010
CL Trieste, ITALY
DE DSC; Chalcogenide glass; Physical aging; Radiation effects
ID GAMMA-IRRADIATION; CHALCOGENIDE GLASSES; OPTICAL-PROPERTIES; RELAXATION
AB Radiation-induced physical aging effects are studied in binary AsxS100-x and AsxSe100-x (30 <= x <= 42) glasses by conventional differential scanning calorimetry (DSC) method. It is shown that gamma-irradiation (Co-60 source, similar to 3 MGy dose) of glassy AsxS100-x caused a measurable increase in glass transition temperature and endothermic peak area in the vicinity of glass transition region, which was associated with acceleration of structural relaxation processes in these materials. In contrast to sulfide glasses, the samples of As-Se family did not exhibit any significant changes in DSC curves after c-irradiation. The observed difference in radiation-induced physical aging between sulfides and selenides was explained by more effective destruction-polymerization transformations and possible metastable defects formation in S-based glassy network.
C1 [Golovchak, R.; Shpotyuk, O.] SRC Carat, Lviv Sci Res Inst Mat, UA-79031 Lvov, Ukraine.
   [Shpotyuk, O.] Jan Dlugosz Univ, Inst Phys, PL-42201 Czestochowa, Poland.
   [Kozdras, A.] Opole Univ Technol, Dept Phys, PL-45370 Opole, Poland.
   [Riley, B. J.; Sundaram, S. K.; McCloy, J. S.] Pacific NW Natl Lab, Richland, WA 99354 USA.
RP Golovchak, R (reprint author), SRC Carat, Lviv Sci Res Inst Mat, 202 Stryjska Str, UA-79031 Lvov, Ukraine.
EM golovchak@novas.lviv.ua
RI Shpotyuk, Oleh/A-2332-2012; Kozdras, Andrzej/A-5712-2009; Golovchak,
   Roman/A-4098-2009; McCloy, John/D-3630-2013; 
OI McCloy, John/0000-0001-7476-7771; Riley, Brian/0000-0002-7745-6730
FU STCU [4418]; Department of Energy, National Nuclear Security
   Administration, Office of Nonproliferation Research and Development
   [NA-22]; US Department of Energy [DE-AC05-76RL01830]
FX This work was partially supported by the STCU Project 4418. The PNNL
   authors acknowledge support from the Department of Energy, National
   Nuclear Security Administration, Office of Nonproliferation Research and
   Development (NA-22), Pacific Northwest National Laboratory, a
   multiprogram national laboratory operated by Battelle for the US
   Department of Energy under Contract DE-AC05-76RL01830.
NR 29
TC 13
Z9 13
U1 1
U2 8
PU SPRINGER
PI DORDRECHT
PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS
SN 1388-6150
EI 1588-2926
J9 J THERM ANAL CALORIM
JI J. Therm. Anal. Calorim.
PD JAN
PY 2011
VL 103
IS 1
BP 213
EP 218
DI 10.1007/s10973-010-0876-8
PG 6
WC Thermodynamics; Chemistry, Analytical; Chemistry, Physical
SC Thermodynamics; Chemistry
GA 726IQ
UT WOS:000287714400035
ER

PT J
AU Lee, S
   Poet, TS
   Smith, JN
   Hjerpe, AL
   Gunawan, R
   Timchalk, C
AF Lee, S.
   Poet, T. S.
   Smith, J. N.
   Hjerpe, A. L.
   Gunawan, R.
   Timchalk, C.
TI IMPACT OF REPEATED NICOTINE AND ALCOHOL COEXPOSURE ON IN VITRO AND IN
   VIVO CHLORPYRIFOS DOSIMETRY AND CHOLINESTERASE INHIBITION
SO JOURNAL OF TOXICOLOGY AND ENVIRONMENTAL HEALTH-PART A-CURRENT ISSUES
LA English
DT Article
ID PHARMACODYNAMIC PBPK/PD MODEL; ETHANOL-METABOLIZING CYP2E1; HUMAN
   LIVER-MICROSOMES; ORGANOPHOSPHORUS PESTICIDES; CHEMICAL-MIXTURES;
   RAT-LIVER; INSECTICIDE CHLORPYRIFOS; CYTOCHROMES P450; INDUCTION;
   EXPOSURE
AB Chlorpyrifos (CPF) is an organophosphorus insecticide, and neurotoxicity results from inhibition of acetylcholinesterase (AChE) by its metabolite, chlorpyrifos-oxon. Routine consumption of alcohol and tobacco modifies metabolic and physiological processes impacting the metabolism and pharmacokinetics of other xenobiotics, including pesticides. This study evaluated the influence of repeated ethanol and nicotine coexposure on in vivo CPF dosimetry and cholinesterase (ChE) response (ChE- includes AChE and/or butyrylcholinesterase (BuChE)). Hepatic microsomes were prepared from groups of naive, ethanol-only (1 g/kg/d, 7 d, po), and ethanol + nicotine (1 mg/kg/d 7 d, sc)-treated rats, and the in vitro metabolism of CPF was evaluated. For in vivo studies, rats were treated with saline or ethanol (1 g/kg/d, po)+ nicotine (1 mg/kg/d, sc) in addition to CPF (1 or 5 mg/kg/d, po) for 7 d. The major CPF metabolite, 3,5,6-trichloro-2-pyridinol (TCPy), in blood and urine and the plasma ChE and brain acetylcholinesterase (AChE) activities were measured in rats. There were differences in pharmacokinetics, with higher TCPy peak concentrations and increased blood TCPy AUC in ethanol + nicotine groups compared to CPF only (approximately 1.8- and 3.8-fold at 1 and 5 mg CPF doses, respectively). Brain AChE activities after ethanol + nicotine treatments showed significantly less inhibition following repeated 5 mg CPF/kg dosing compared to CPF only (96 +/- 13 and 66 +/- 7% of naive at 4 h post last CPF dosing, respectively). Although brain AChE activity was minimal inhibited for the 1-mg CPF/kg/d groups, the ethanol + nicotine pretreatment resulted in a similar trend (i.e., slightly less inhibition). No marked differences were observed in plasma ChE activities due to the alcohol + nicotine treatments. In vitro, CPF metabolism was not markedly affected by repeated ethanol or both ethanol + nicotine exposures. Compared with a previous study of nicotine and CPF exposure, there were no apparent additional exacerbating effects due to ethanol coexposure.
C1 [Poet, T. S.; Smith, J. N.; Hjerpe, A. L.; Gunawan, R.; Timchalk, C.] Pacific NW Natl Lab, Ctr Biol Monitoring & Modeling, Richland, WA 99352 USA.
   [Lee, S.] US FDA, Atlanta, GA USA.
RP Timchalk, C (reprint author), Pacific NW Natl Lab, Ctr Biol Monitoring & Modeling, 902 Battelle Blvd,POB 999,MSIN P7-59, Richland, WA 99352 USA.
EM Charles.timchalk@pnl.gov
FU Dow Chemical Company; Centers for Disease Control and Prevention
   (CDC)/National Institute for Occupational Safety and Health (NIOSH)
   [CDC/NIOSH] [R01-OH003629]
FX Although Drs. Timchalk and Poet have received funding from the Dow
   Chemical Company, the manufacturer of chlorpyrifos, to conduct research,
   the Dow Chemical Company did not have any involvement in the study
   design, analysis, and interpretation of data, in the writing of the
   report, or in the decision to submit this paper for publication. We
   gratefully acknowledge Dr. J. Campbell for valuable discussions.
   Although the research described in this article has been funded by the
   Centers for Disease Control and Prevention (CDC)/National Institute for
   Occupational Safety and Health (NIOSH) [CDC/NIOSH grant (R01-OH003629)
   to Dr. Timchalk], it has not been subject to any CDC/NIOSH review and
   therefore does not necessarily reflect the official views of the
   agencies; its contents are solely the responsibility of the authors and
   no public endorsement should be inferred.
NR 70
TC 1
Z9 1
U1 0
U2 2
PU TAYLOR & FRANCIS INC
PI PHILADELPHIA
PA 325 CHESTNUT ST, SUITE 800, PHILADELPHIA, PA 19106 USA
SN 1528-7394
J9 J TOXICOL ENV HEAL A
JI J. Toxicol. Env. Health Part A
PY 2011
VL 74
IS 20
BP 1334
EP 1350
DI 10.1080/15287394.2011.567958
PG 17
WC Environmental Sciences; Public, Environmental & Occupational Health;
   Toxicology
SC Environmental Sciences & Ecology; Public, Environmental & Occupational
   Health; Toxicology
GA 865PD
UT WOS:000298321900003
PM 21899407
ER

PT J
AU Colban, WF
   Thole, KA
   Bogard, D
AF Colban, Will F.
   Thole, Karen A.
   Bogard, David
TI A Film-Cooling Correlation for Shaped Holes on a Flat-Plate Surface
SO JOURNAL OF TURBOMACHINERY-TRANSACTIONS OF THE ASME
LA English
DT Article
ID GEOMETRY
AB A common method of optimizing coolant performance in gas turbine engines is through the use of shaped film-cooling holes. Despite widespread use of shaped holes, existing correlations for predicting performance are limited to narrow ranges of parameters. This study extends the prediction capability for shaped holes through the development of a physics-based empirical correlation for predicting laterally averaged film-cooling effectiveness on a flat-plate downstream of a row of shaped film-cooling holes. Existing data were used to determine the physical relationship between film-cooling effectiveness and several parameters, including blowing ratio, hole coverage ratio, area ratio, and hole spacing. Those relationships were then incorporated into the skeleton form of an empirical correlation, using results from the literature to determine coefficients for the correlation. Predictions from the current correlation, as well as existing shaped-hole correlations and a cylindrical hole correlation, were compared with the existing experimental data. Results show that the current physics-based correlation yields a significant improvement in predictive capability, by expanding the valid parameter range and improving agreement with experimental data. Particularly significant is the inclusion of higher blowing ratio conditions (up to M = 2.5) into the current correlation, whereas the existing correlations worked adequately only at lower blowing ratios (M approximate to 0.5). [DOI: 10.1115/1.4002064]
C1 [Colban, Will F.] Sandia Natl Labs, Combust Res Facil, Livermore, CA 94551 USA.
   [Thole, Karen A.] Penn State Univ, Dept Mech & Nucl Engn, University Pk, PA 16802 USA.
   [Bogard, David] Univ Texas Austin, Dept Mech Engn, Austin, TX 78712 USA.
RP Colban, WF (reprint author), Sandia Natl Labs, Combust Res Facil, Livermore, CA 94551 USA.
OI thole, karen/0000-0003-0795-8724
NR 12
TC 14
Z9 15
U1 0
U2 8
PU ASME-AMER SOC MECHANICAL ENG
PI NEW YORK
PA THREE PARK AVE, NEW YORK, NY 10016-5990 USA
SN 0889-504X
J9 J TURBOMACH
JI J. Turbomach.-Trans. ASME
PD JAN
PY 2011
VL 133
IS 1
AR 011002
DI 10.1115/1.4002064
PG 11
WC Engineering, Mechanical
SC Engineering
GA 655NW
UT WOS:000282257700002
ER

PT J
AU Bakosi, J
   Ristorcelli, JR
AF Bakosi, J.
   Ristorcelli, J. R.
TI Extending the Langevin model to variable-density
   pressure-gradient-driven turbulence
SO JOURNAL OF TURBULENCE
LA English
DT Article
DE probability density function method; Langevin equation; variable-density
   turbulence; pressure-gradient-driven flows; small-scale anisotropy
ID RAYLEIGH-TAYLOR INSTABILITY; PDF METHODS; FLOWS
AB We extend the generalized Langevin model (D. C. Haworth and S. B. Pope, A generalized Langevin model for turbulent flows, Phys. Fluids 29 (1986) p. 387), originally developed for the Lagrangian fluid particle velocity in constant-density shear-driven turbulence, to variable-density (VD) pressure-gradient-driven flows. VD effects due to nonuniform mass concentrations (e. g. mixing of different species) are considered. In the extended model, large density fluctuations leading to large differential fluid accelerations are accounted for. This is an essential ingredient to represent the strong coupling between the density and velocity fields in VD hydrodynamics driven by active scalar mixing. The small-scale anisotropy, a fundamentally non-Kolmogorovian feature of pressure-gradient-driven flows, is captured by a tensorial stochastic diffusion term. The extension is so constructed that it reduces to the original Langevin model in the limit of constant density. We show that coupling a Lagrangian mass-density particle model to the proposed extended velocity equation results in a statistical representation of VD turbulence that has important benefits, namely, the effects of the mass flux and the specific volume, both essential in the prediction of VD flows, are retained in closed form and require no explicit closure assumptions. The paper seeks to describe a theoretical framework necessary for subsequent applications. We derive the rigorous mathematical consequences of assuming a particular functional form of the stochastic momentum equation coupled to the stochastic density field in VD flows. Our aim is to develop a joint model for variable-density pressure-gradient-driven turbulence and mixing, such as occurs due to the Rayleigh-Taylor instability. A previous paper (J. Bakosi and J. R. Ristorcelli, Exploring the beta distribution in variable-density turbulentmixing, J. Turbul. 11 (2010), p. 1) discussed VD mixing and developed a stochastic Lagrangian model equation for the mass-density. Second in the series, this paper develops the momentum equation for VD hydrodynamics. A third, forthcoming paper will combine these ideas on mixing and hydrodynamics into a comprehensive framework: It will specify a joint model for the coupled problem and validate it by numerically computing joint statistics of a Rayleigh-Taylor flow at several Atwood numbers.
C1 [Bakosi, J.; Ristorcelli, J. R.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA.
RP Bakosi, J (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA.
EM jbakosi@lanl.gov
OI Bakosi, Jozsef/0000-0002-0604-5555
FU U.S. Department of Energy
FX J. Waltz and J. D. Schwarzkopf are gratefully acknowledged for a series
   of informative discussions. This work was performed under the auspices
   of the U.S. Department of Energy under the Advanced Simulation and
   Computing Program.
NR 38
TC 0
Z9 0
U1 0
U2 0
PU TAYLOR & FRANCIS LTD
PI ABINGDON
PA 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND
SN 1468-5248
J9 J TURBUL
JI J. Turbul.
PY 2011
VL 12
IS 19
BP 1
EP 33
DI 10.1080/14685248.2011.554419
PG 33
WC Mechanics; Physics, Fluids & Plasmas
SC Mechanics; Physics
GA 753SW
UT WOS:000289801000001
ER

PT J
AU Gowardhan, AA
   Grinstein, FF
AF Gowardhan, A. A.
   Grinstein, F. F.
TI Numerical simulation of Richtmyer-Meshkov instabilities in shocked gas
   curtains
SO JOURNAL OF TURBULENCE
LA English
DT Article
DE shock-driven turbulence; Richtmyer-Meshkov instability; implicit large
   eddy simulation
ID TAYLOR; LAYERS
AB We report implicit large-eddy simulations of (Mach 1.2) shocked SF6 gas curtain (GC) experiments addressing the impact of initial conditions (ICs) on material mixing and transition to turbulence. Initial GCs with realistic three-dimensional characteristics are generated with separate Navier-Stokes-Boussinesq simulations of a mixture of SF6 and `air falling through the shock-tube test section. SF6 concentration fluctuations present in the laboratory experiments are emulated to address their potential effects. The predicted evolution of shocked GC widths is fairly robust and insensitive to ICs and grid resolution before reshock and in good agreement with laboratory experiments. After reshock, predicted results are sensitive to IC spectral content and its consequences on the morphology of the thicker more-complex mixing layers at reshock time. The presence of small-scale material-concentration fluctuations in ICs can promote late-time features traditionally associated with transition to turbulence, i.e., faster GC width growth, more isotropic features, and self-similar spectra. An effective data reduction procedure is found useful in improving comparisons with the laboratory data and characterizing the instability behaviors. As in our recent planar Richtmyer-Meshkov studies, we find that a single IC parameter can be usefully identified as relevant in determining whether the shock-driven flow is in linear ballistic or nonlinear mode-coupling regimes; we are thus able to demonstrate the recently reported bipolar behavior of the planar Richtmyer-Meshkov instability also in the case of the shocked GC configuration.
C1 [Gowardhan, A. A.; Grinstein, F. F.] Los Alamos Natl Lab, X Computat Phys Div, Los Alamos, NM 87545 USA.
RP Grinstein, FF (reprint author), Los Alamos Natl Lab, X Computat Phys Div, Los Alamos, NM 87545 USA.
EM fgrinstein@lanl.gov
FU Los Alamos National Security, LLC [DE-AC52-06NA25396]; LANL Laboratory
   at LANL [20090058DR]
FX The authors thank K. Prestridge, S. Balasubramanian, B.J. Balakumar, and
   C. A. Zoldi-Sood for stimulating discussions and sharing information and
   data from their experiments and simulations. Authors also thank J.R.
   Ristorcelli and M.J. Andrews for very helpful discussions. LANL is
   operated by the Los Alamos National Security, LLC for the US Department
   of Energy NNSA under contract number DE-AC52-06NA25396. This work was
   made possible by funding from the LANL Laboratory Directed Research and
   Development Program on "Turbulence by Design" at LANL through directed
   research project number 20090058DR.
NR 28
TC 15
Z9 15
U1 0
U2 6
PU TAYLOR & FRANCIS LTD
PI ABINGDON
PA 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND
SN 1468-5248
J9 J TURBUL
JI J. Turbul.
PY 2011
VL 12
IS 43
BP 1
EP 24
DI 10.1080/14685248.2011.622770
PG 24
WC Mechanics; Physics, Fluids & Plasmas
SC Mechanics; Physics
GA 884ED
UT WOS:000299686800001
ER

PT J
AU Johnson, BM
   Schilling, O
AF Johnson, B. M.
   Schilling, O.
TI Reynolds-averaged Navier-Stokes model predictions of linear instability.
   I: Buoyancy- and shear-driven flows
SO JOURNAL OF TURBULENCE
LA English
DT Article
DE buoyancy-driven flows; stratified shear flows; Rayleigh-Taylor
   instability; Kelvin-Helmholtz instability; two-equation turbulence
   models
ID RAYLEIGH-TAYLOR INSTABILITY; THERMAL-CONDUCTIVITY; SIMULATION;
   VISCOSITY; DIMENSIONS; TRANSITION; TURBULENCE; DIFFUSION; PLASMA; FLUIDS
AB Reynolds-averaged Navier-Stokes (RANS) models based on turbulent kinetic energy and dissipation rate or length scale transport equations are commonly used for fully developed turbulence arising from buoyancy, shear, or shocks. It is shown here that RANS models also describe the linear instability phase for buoyancy instabilities (specifically, the Rayleigh-Taylor instability) and shear instabilities (specifically, the Kelvin-Helmholtz instability and stratified shear flow). During the initial phases of the evolution of these models, turbulent diffusion is negligible, the fluctuation energy grows exponentially with negligible coupling to the mean flow, and the model coefficients can be chosen such that the growth rate is equivalent to the physical growth rate of short-wavelength perturbations. The reduced equations obtained by neglecting turbulent diffusion correspond to the unclosed RANS equations under the assumptions of linear theory (i.e., retaining only second-order correlations). The correspondence with linear theory requires interpreting the model length scale as a Lagrangian fluid displacement rather than a quantity derived from the turbulent kinetic energy dissipation rate. The analytical solutions obtained for both the K-epsilon and K-l models in the absence of diffusion provide insight into the choice of appropriate initial conditions for RANS models, impose various constraints on the model coefficients, and can be used to verify numerical discretizations of the model equations. The analysis also quantifies and addresses issues regarding convergence under grid refinement in the presence of discontinuous mean flows. Paper II [B.M. Johnson and O. Schilling, Reynolds-averaged Navier-Stokes model predictions of linear instability. II: Shock-driven flows, J. Turbul. 12(33) (2011), pp. 1-31] applies the analysis developed herein to shock-turbulence interaction and the Richtmyer-Meshkov instability.
C1 [Johnson, B. M.; Schilling, O.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA.
RP Johnson, BM (reprint author), Lawrence Livermore Natl Lab, Livermore, CA 94550 USA.
EM johnson359@llnl.gov
FU Lawrence Livermore National Laboratory [DE-AC52-07NA27344]; US
   Department of Energy by Lawrence Livermore National Laboratory
   [DE-AC52-07NA27344]
FX This material is published by permission of the Lawrence Livermore
   National Laboratory under Contract No. DE-AC52-07NA27344. The US
   Government retains for itself, and others acting on its behalf, a
   paid-up, non-exclusive, and irrevocable worldwide license in said
   article to reproduce, prepare derivative works, distribute copies to the
   public, and perform publicly and display publicly, by or on behalf of
   the Government.; This work was performed under the auspices of the US
   Department of Energy by Lawrence Livermore National Laboratory under
   contract DE-AC52-07NA27344.
NR 47
TC 6
Z9 6
U1 0
U2 13
PU TAYLOR & FRANCIS LTD
PI ABINGDON
PA 2-4 PARK SQUARE, MILTON PARK, ABINGDON OR14 4RN, OXON, ENGLAND
SN 1468-5248
J9 J TURBUL
JI J. Turbul.
PY 2011
VL 12
IS 36
BP 1
EP 38
DI 10.1080/14685248.2011.597754
PG 38
WC Mechanics; Physics, Fluids & Plasmas
SC Mechanics; Physics
GA 836TU
UT WOS:000296136200001
ER

PT J
AU Schwarzkopf, JD
   Livescu, D
   Gore, RA
   Rauenzahn, RM
   Ristorcelli, JR
AF Schwarzkopf, John D.
   Livescu, Daniel
   Gore, Robert A.
   Rauenzahn, Rick M.
   Ristorcelli, J. Raymond
TI Application of a second-moment closure model to mixing processes
   involving multicomponent miscible fluids
SO JOURNAL OF TURBULENCE
LA English
DT Article
DE turbulence; mixing; variable density; Reynolds stress; closure model;
   Rayleigh-Taylor; Richtmyer-Meshkov; direct numerical simulation; shocks;
   Favre average; compressible flows; density fluctuations
ID RAYLEIGH-TAYLOR INSTABILITY; RICHTMYER-MESHKOV INSTABILITY; TURBULENCE;
   FLOWS; LAYER; SIMULATIONS
AB A second-moment closure model is proposed for describing turbulence quantities in flows where large density fluctuations can arise due to mixing between different density fluids, in addition to compressibility or temperature effects. The turbulence closures used in this study are an extension of those proposed by Besnard et al., which include closures for the turbulence mass flux and density-specific-volume covariance. Current engineering models developed to capture these extended effects due to density variations are scarce and/or greatly simplified. In the present model, the density effects are included and the results are compared to direct numerical simulations (DNS) and experimental data for flow instabilities with low to moderate density differences. The quantities compared include Reynolds stresses, turbulent mass flux, mixture density, density-specific-volume covariance, turbulent length scale, turbulence and material mix time scales, turbulence dissipation, and mix widths and/or growth rates. These comparisons are made within the framework of three very different classes of flows: shear-driven, Rayleigh-Taylor and Richtmyer-Meshkov instabilities. Overall, reasonable agreement is seen between experiments, DNS, and averaging models.
C1 [Schwarzkopf, John D.; Livescu, Daniel; Gore, Robert A.; Rauenzahn, Rick M.; Ristorcelli, J. Raymond] Los Alamos Natl Lab, Los Alamos, NM 87545 USA.
RP Schwarzkopf, JD (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA.
EM jschwar@lanl.gov
OI Livescu, Daniel/0000-0003-2367-1547
FU U.S. Department of Energy [DE-AC52-06NA25396]
FX This work was supported by the U.S. Department of Energy, subcontract
   #DE-AC52-06NA25396.
NR 36
TC 21
Z9 21
U1 1
U2 12
PU TAYLOR & FRANCIS LTD
PI ABINGDON
PA 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND
SN 1468-5248
J9 J TURBUL
JI J. Turbul.
PY 2011
VL 12
IS 49
BP 1
EP 35
AR 49
DI 10.1080/14685248.2011.633084
PG 35
WC Mechanics; Physics, Fluids & Plasmas
SC Mechanics; Physics
GA 884FM
UT WOS:000299690300001
ER

PT J
AU Boatman, E
   Fakra, S
   Marcus, M
   Schweitzer, M
   Goodwin, M
AF Boatman, Elizabeth
   Fakra, Sirine
   Marcus, Matthew
   Schweitzer, Mary
   Goodwin, Mark
TI COMPOSITION OF TYRANNOSAURUS AND BRACHYLOPHOSAURUS SOFT TISSUES AT HIGH
   SPATIAL RESOLUTION: NEW INSIGHTS INTO PROTEIN DIAGENESIS
SO JOURNAL OF VERTEBRATE PALEONTOLOGY
LA English
DT Meeting Abstract
C1 [Boatman, Elizabeth; Goodwin, Mark] Univ Calif Berkeley, Berkeley, CA 94720 USA.
   [Fakra, Sirine; Marcus, Matthew] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA.
   [Schweitzer, Mary] N Carolina State Univ, Raleigh, NC 27695 USA.
NR 0
TC 0
Z9 0
U1 0
U2 1
PU SOC VERTEBRATE PALEONTOLOGY
PI NORTHBROOK
PA 60 REVERE DR, STE 500, NORTHBROOK, IL 60062 USA
SN 0272-4634
J9 J VERTEBR PALEONTOL
JI J. Vertebr. Paleontol.
PY 2011
VL 31
SU 2
SI SI
BP 73
EP 73
PG 1
WC Paleontology
SC Paleontology
GA V27IU
UT WOS:000208607700070
ER

PT J
AU Skar, H
   Axelsson, M
   Berggren, I
   Thalme, A
   Gyllensten, K
   Liitsola, K
   Brummer-Korvenkontio, H
   Kivela, P
   Spanberg, E
   Leitner, T
   Albert, J
AF Skar, Helena
   Axelsson, Maria
   Berggren, Ingela
   Thalme, Anders
   Gyllensten, Katarina
   Liitsola, Kirsi
   Brummer-Korvenkontio, Henrikki
   Kivela, Pia
   Spanberg, Erika
   Leitner, Thomas
   Albert, Jan
TI Dynamics of Two Separate but Linked HIV-1 CRF01_AE Outbreaks among
   Injection Drug Users in Stockholm, Sweden, and Helsinki, Finland
SO JOURNAL OF VIROLOGY
LA English
DT Article
ID PHYLOGENETIC ANALYSIS; SEQUENCE ALIGNMENT; VIRAL LOAD; TRANSMISSION;
   LIKELIHOOD; POPULATION; HEPATITIS; VIRUS; INFERENCE; ACCURATE
AB Detailed phylogenetic analyses were performed to characterize an HIV-1 outbreak among injection drug users (IDUs) in Stockholm, Sweden, in 2006. This study investigated the source and dynamics of HIV-1 spread during the outbreak as well as associated demographic and clinical factors. Seventy Swedish IDUs diagnosed during 2004 to 2007 were studied. Demographic, clinical, and laboratory data were collected, and the V3 region of the HIV-1 envelope gene was sequenced to allow detailed phylogenetic analyses. The results showed that the Stockholm outbreak was caused by a CRF01_AE variant imported from Helsinki, Finland, around 2003, which was quiescent until the outbreak started in 2006. Local Swedish subtype B variants continued to spread at a lower rate. The number of new CRF01_AE cases over a rooted phylogenetic tree accurately reflected the transmission dynamics and showed a temporary increase, by a factor of 12, in HIV incidence during the outbreak. Virus levels were similar in CRF01_AE and subtype B infections, arguing against differences in contagiousness. Similarly, there were no major differences in other baseline characteristics. Instead, the outbreak in Stockholm (and Helsinki) was best explained by an introduction of HIV into a standing network of previously uninfected IDUs. The combination of phylogenetics and epidemiological data creates a powerful tool for investigating outbreaks of HIV and other infectious diseases that could improve surveillance and prevention.
C1 [Skar, Helena; Albert, Jan] Karolinska Inst, Dept Microbiol Tumor & Cell Biol, Stockholm, Sweden.
   [Skar, Helena; Leitner, Thomas] Los Alamos Natl Lab, Theoret Biol & Biophys Grp T6, Los Alamos, NM USA.
   [Skar, Helena; Axelsson, Maria; Albert, Jan] Swedish Inst Infect Dis Control, Dept Virol, Solna, Sweden.
   [Berggren, Ingela] Stockholm Cty Council, Dept Communicable Dis Control & Prevent, Stockholm, Sweden.
   [Thalme, Anders; Gyllensten, Katarina; Spanberg, Erika] Karolinska Univ Hosp, Dept Infect Dis, Stockholm, Sweden.
   [Liitsola, Kirsi; Brummer-Korvenkontio, Henrikki] Natl Inst Hlth & Welf, Dept Infect Dis Surveillance & Control, Helsinki, Finland.
   [Kivela, Pia] Univ Helsinki, Cent Hosp, Div Infect Dis, Helsinki, Finland.
RP Skar, H (reprint author), Karolinska Inst, Dept Microbiol Tumor & Cell Biol, Nobels Vag 18, S-17182 Solna, Sweden.
EM helena.skar@ki.se
OI Berggren, Ingela/0000-0002-1427-1376
FU National Board of Health and Welfare; Swedish Research Council; Swedish
   International Development Cooperation Agency [SWE-2006-018]; National
   Institutes of Health (NIH) [1R01AI087520-01A1]; European Community
   [223131]
FX This work was supported by the National Board of Health and Welfare, the
   Swedish Research Council, the Swedish International Development
   Cooperation Agency (grant SWE-2006-018), the National Institutes of
   Health (NIH) (grant 1R01AI087520-01A1), and the European Community's
   Seventh Framework Programme (FP7/2007-2013), under the project
   Collaborative HIV and Anti-HIV Drug Resistance Network (CHAIN) (grant
   agreement 223131).
NR 39
TC 24
Z9 24
U1 0
U2 2
PU AMER SOC MICROBIOLOGY
PI WASHINGTON
PA 1752 N ST NW, WASHINGTON, DC 20036-2904 USA
SN 0022-538X
J9 J VIROL
JI J. Virol.
PD JAN
PY 2011
VL 85
IS 1
BP 510
EP 518
DI 10.1128/JVI.01413-10
PG 9
WC Virology
SC Virology
GA 691QL
UT WOS:000285095800046
PM 20962100
ER

PT J
AU Zhai, QT
   Landesman, MB
   Robinson, H
   Sundquist, WI
   Hill, CP
AF Zhai, Qianting
   Landesman, Michael B.
   Robinson, Howard
   Sundquist, Wesley I.
   Hill, Christopher P.
TI Identification and Structural Characterization of the ALIX-Binding Late
   Domains of Simian Immunodeficiency Virus SIVmac239 and SIVagmTan-1
SO JOURNAL OF VIROLOGY
LA English
DT Article
ID ESCRT PATHWAY; GAG PROTEIN; HIV-1; ALIX/AIP1; RELEASE; AIP1/ALIX;
   EFFICIENT; RESCUE; TSG101; MOTION
AB Retroviral Gag proteins contain short late-domain motifs that recruit cellular ESCRT pathway proteins to facilitate virus budding. ALIX-binding late domains often contain the core consensus sequence YPXnL (where X-n can vary in sequence and length). However, some simian immunodeficiency virus (SIV) Gag proteins lack this consensus sequence, yet still bind ALIX. We mapped divergent, ALIX-binding late domains within the p6(Gag) proteins of SIVmac239 (40SREKPYKEVTEDLLHLNSLF59) and SIVagmTan-1 ((24)AAGAYDPARKLLEQY AKK(41)). Crystal structures revealed that anchoring tyrosines (in lightface) and nearby hydrophobic residues (underlined) contact the ALIX V domain, revealing how lentiviruses employ a diverse family of late-domain sequences to bind ALIX and promote virus budding.
C1 [Zhai, Qianting; Landesman, Michael B.; Sundquist, Wesley I.; Hill, Christopher P.] Univ Utah, Dept Biochem, Sch Med, Salt Lake City, UT 84112 USA.
   [Robinson, Howard] Brookhaven Natl Lab, Dept Biol, Upton, NY 11973 USA.
RP Sundquist, WI (reprint author), Univ Utah, Dept Biochem, Sch Med, 15 N Med Dr E,Room 4100, Salt Lake City, UT 84112 USA.
EM wes@biochem.utah.edu; chris@biochem.utah.edu
RI zhai, qianting/G-1301-2013
FU Office of Basic Energy Sciences at the U.S. Department of Energy; NIH
   [AI051174, P50 082545]; National Center for Research Resources
FX Operations of the National Synchrotron Light Source (NSLS) are supported
   by the Office of Basic Energy Sciences at the U.S. Department of Energy
   and by the NIH. Data collection at the NSLS was funded by the National
   Center for Research Resources. This work was supported by NIH grants
   AI051174 (to W. I. S.) and P50 082545 (W. I. S. and C.P.H.).
NR 36
TC 22
Z9 22
U1 0
U2 2
PU AMER SOC MICROBIOLOGY
PI WASHINGTON
PA 1752 N ST NW, WASHINGTON, DC 20036-2904 USA
SN 0022-538X
J9 J VIROL
JI J. Virol.
PD JAN
PY 2011
VL 85
IS 1
BP 632
EP 637
DI 10.1128/JVI.01683-10
PG 6
WC Virology
SC Virology
GA 691QL
UT WOS:000285095800057
PM 20962096
ER

PT J
AU Lynch, RM
   Rong, R
   Boliar, S
   Sethi, A
   Li, B
   Mulenga, J
   Allen, S
   Robinson, JE
   Gnanakaran, S
   Derdeyn, CA
AF Lynch, Rebecca M.
   Rong, Rong
   Boliar, Saikat
   Sethi, Anurag
   Li, Bing
   Mulenga, Joseph
   Allen, Susan
   Robinson, James E.
   Gnanakaran, S.
   Derdeyn, Cynthia A.
TI The B Cell Response Is Redundant and Highly Focused on V1V2 during Early
   Subtype C Infection in a Zambian Seroconverter
SO JOURNAL OF VIROLOGY
LA English
DT Article
ID IMMUNODEFICIENCY-VIRUS TYPE-1; NEUTRALIZING ANTIBODY-RESPONSE; HIV-1
   GP120; MONOCLONAL-ANTIBODY; LINKED GLYCOSYLATION; GLYCOPROTEIN GP120;
   DEPENDENT EPITOPE; STRUCTURAL BASIS; IMMUNE EVASION; VIRAL FITNESS
AB High-titer autologous neutralizing antibody responses have been demonstrated during early subtype C human immunodeficiency virus type 1 (HIV-1) infection. However, characterization of this response against autologous virus at the monoclonal antibody (MAb) level has only recently begun to be elucidated. Here we describe five monoclonal antibodies derived from a subtype C-infected seroconverter and their neutralizing activities against pseudoviruses that carry envelope glycoproteins from 48 days (0 month), 2 months, and 8 months after the estimated time of infection. Sequence analysis indicated that the MAbs arose from three distinct B cell clones, and their pattern of neutralization compared to that in patient plasma suggested that they circulated between 2 and 8 months after infection. Neutralization by MAbs representative of each B cell clone was mapped to two residues: position 134 in V1 and position 189 in V2. Mutational analysis revealed cooperative effects between glycans and residues at these two positions, arguing that they contribute to a single epitope. Analysis of the cognate gp120 sequence through homology modeling places this potential epitope near the interface between the V1 and V2 loops. Additionally, the escape mutation R189S in V2, which conferred resistance against all three MAbs, had no detrimental effect on virus replication in vitro. Taken together, our data demonstrate that independent B cells repeatedly targeted a single structure in V1V2 during early infection. Despite this assault, a single amino acid change was sufficient to confer complete escape with minimal impact on replication fitness.
C1 [Lynch, Rebecca M.; Rong, Rong; Boliar, Saikat; Li, Bing; Derdeyn, Cynthia A.] Emory Univ, Emory Vaccine Ctr, Atlanta, GA 30329 USA.
   [Lynch, Rebecca M.] Emory Univ, Immunol & Mol Pathogenesis Program, Atlanta, GA 30329 USA.
   [Rong, Rong; Boliar, Saikat; Derdeyn, Cynthia A.] Emory Univ, Dept Pathol & Lab Med, Atlanta, GA 30329 USA.
   [Allen, Susan] Emory Univ, Dept Global Hlth, Atlanta, GA 30329 USA.
   [Allen, Susan] Emory Univ, Rollins Sch Publ Hlth, Atlanta, GA 30329 USA.
   [Mulenga, Joseph] Zambia Blood Transfus Serv, Lusaka, Zambia.
   [Robinson, James E.] Tulane Univ, Sch Med, Dept Pediat, New Orleans, LA 70112 USA.
   [Sethi, Anurag; Gnanakaran, S.] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA.
RP Derdeyn, CA (reprint author), Emory Univ, Emory Vaccine Ctr, 954 Gatewood Rd,Suite 1024, Atlanta, GA 30329 USA.
EM cynthia.derdeyn@emory.edu
OI Gnanakaran, S/0000-0002-9368-3044
FU NIH [AI-58706]; collaboration for AIDS Vaccine Discovery (Bill and
   Melinda Gates Foundation); LANL/DOE [X9R8]; CNLS
FX The work described in this paper was supported by NIH grant AI-58706.
   S.G. was supported by the collaboration for AIDS Vaccine Discovery (Bill
   and Melinda Gates Foundation) and LANL/DOE grant X9R8. A.S. was
   supported by CNLS.
NR 68
TC 38
Z9 38
U1 1
U2 3
PU AMER SOC MICROBIOLOGY
PI WASHINGTON
PA 1752 N ST NW, WASHINGTON, DC 20036-2904 USA
SN 0022-538X
J9 J VIROL
JI J. Virol.
PD JAN
PY 2011
VL 85
IS 2
BP 905
EP 915
DI 10.1128/JVI.02006-10
PG 11
WC Virology
SC Virology
GA 697XY
UT WOS:000285554300026
PM 20980495
ER

PT J
AU Mitchell, H
   Levin, D
   Forrest, S
   Beauchemin, CAA
   Tipper, J
   Knight, J
   Donart, N
   Layton, RC
   Pyles, J
   Gao, P
   Harrod, KS
   Perelson, AS
   Koster, F
AF Mitchell, Hugh
   Levin, Drew
   Forrest, Stephanie
   Beauchemin, Catherine A. A.
   Tipper, Jennifer
   Knight, Jennifer
   Donart, Nathaniel
   Layton, R. Colby
   Pyles, John
   Gao, Peng
   Harrod, Kevin S.
   Perelson, Alan S.
   Koster, Frederick
TI Higher Level of Replication Efficiency of 2009 (H1N1) Pandemic Influenza
   Virus than Those of Seasonal and Avian Strains: Kinetics from Epithelial
   Cell Culture and Computational Modeling
SO JOURNAL OF VIROLOGY
LA English
DT Article
ID ADAPTIVE IMMUNE-RESPONSE; HUMAN AIRWAY EPITHELIUM; A VIRUS; VIRAL
   DYNAMICS; NS1 PROTEIN; IN-VITRO; INFECTION; TRANSMISSION; PATHOGENESIS;
   EMERGENCE
AB The pathogenicity and transmission of influenza A viruses are likely determined in part by replication efficiency in human cells, which is the net effect of complex virus-host interactions. H5N1 avian, H1N1 seasonal, and H1N1 2009 pandemic influenza virus strains were compared by infecting human differentiated bronchial epithelial cells in air-liquid interface cultures at relatively low virus particle/cell ratios. Differential equation and computational models were used to characterize the in vitro kinetic behaviors of the three strains. The models were calibrated by fitting experimental data in order to estimate difficult-to-measure parameters. Both models found marked differences in the relative values of p, the virion production rate per cell, and R-0, an index of the spread of infection through the monolayer, with the values for the strains in the following rank order (from greatest to least): pandemic strain, followed by seasonal strain, followed by avian strain, as expected. In the differential equation model, which treats virus and cell populations as well mixed, R-0 and p varied proportionately for all 3 strains, consistent with a primary role for productivity. In the spatially explicit computational model, R-0 and p also varied proportionately except that R-0 derived for the pandemic strain was reduced, consistent with constrained viral spread imposed by multiple host defenses, including mucus and paracrine antiviral effects. This synergistic experimental-computational strategy provides relevant parameters for identifying and phenotyping potential pandemic strains.
C1 [Mitchell, Hugh; Tipper, Jennifer; Knight, Jennifer; Donart, Nathaniel; Layton, R. Colby; Pyles, John; Gao, Peng; Harrod, Kevin S.; Koster, Frederick] Lovelace Resp Res Inst, Infect Dis Program, Albuquerque, NM 87108 USA.
   [Levin, Drew; Forrest, Stephanie] Univ New Mexico, Dept Comp Sci, Albuquerque, NM 87131 USA.
   [Beauchemin, Catherine A. A.] Ryerson Univ, Dept Phys, Toronto, ON M5B 2K3, Canada.
   [Perelson, Alan S.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA.
RP Koster, F (reprint author), Lovelace Resp Res Inst, Infect Dis Program, 2425 Ridgecrest Dr SE, Albuquerque, NM 87108 USA.
EM fkoster@lrri.org
RI Beauchemin, Catherine/G-4619-2011
OI Beauchemin, Catherine/0000-0003-0599-0069
FU NIH [1R21-AI-73607, U01-AI-074561, HHSN 226-200-400-0951]; University of
   New Mexico/Los Alamos National Laboratory Joint Science and Technology
   Laboratory; Los Alamos National Laboratory Directed Research and
   Development Program
FX This publication was funded by NIH grants 1R21-AI-73607 (to F.K.),
   U01-AI-074561 (to F.K.), and HHSN 226-200-400-0951 (to F.K. and K.H.)
   and grants from the University of New Mexico/Los Alamos National
   Laboratory Joint Science and Technology Laboratory (to S.F. and A.S.P.)
   and Los Alamos National Laboratory Directed Research and Development
   Program (to A.S.P.).
NR 44
TC 35
Z9 35
U1 0
U2 9
PU AMER SOC MICROBIOLOGY
PI WASHINGTON
PA 1752 N ST NW, WASHINGTON, DC 20036-2904 USA
SN 0022-538X
J9 J VIROL
JI J. Virol.
PD JAN
PY 2011
VL 85
IS 2
BP 1125
EP 1135
DI 10.1128/JVI.01722-10
PG 11
WC Virology
SC Virology
GA 697XY
UT WOS:000285554300046
PM 21068247
ER

PT J
AU Straub, TM
   Bartholomew, RA
   Valdez, CO
   Valentine, NB
   Dohnalkova, A
   Ozanich, RM
   Bruckner-Lea, CJ
   Call, DR
AF Straub, Timothy M.
   Bartholomew, Rachel A.
   Valdez, Catherine O.
   Valentine, Nancy B.
   Dohnalkova, Alice
   Ozanich, Richard M.
   Bruckner-Lea, Cynthia J.
   Call, Douglas R.
TI Human norovirus infection of Caco-2 cells grown as a three-dimensional
   tissue structure
SO JOURNAL OF WATER AND HEALTH
LA English
DT Article
DE cell culture; infectivity; in vitro organoids; noroviruses; quantitative
   PCR
ID BLOOD GROUP ANTIGENS; NORWALK VIRUS-RNA; SIMULATED-MICROGRAVITY;
   EPITHELIAL-CELLS; GNOTOBIOTIC PIGS; MAMMALIAN-CELLS; DENDRITIC CELLS;
   CULTURE MODEL; PATHOGENESIS; BINDING
AB Human norovirus (hNoV) infectivity was studied using a three-dimensional model of large intestinal epithelium. Large intestine Caco-2 cells were grown in rotating wall vessel bioreactors for 18-21 days at 37 degrees C and then transferred to 24-well tissue culture plates where they were infected with GI.1 and GII.4 human noroviruses collected from human challenge trials and various outbreak settings, respectively. Compared with uninfected cells, transmission micrographs of norovirus-infected cells displayed evidence of shortening or total loss of apical microvilli, and vacuolization. Quantitative reverse transcription real-time PCR (qRT-PCR) indicated an approximate 2-3 log(10) increase in viral RNA copies for the infected cells. A passage experiment examined both the ability for continued viral RNA and viral antigen detection. In the passaged samples 1.01 x 10(6) copies ml(-1) were detected by qRT-PCR. Immune electron microscopy using primary antibody to hNoV GI.1 capsids in conjunction with 6 nm gold-labelled secondary antibodies was performed on crude cellular lysates. Localization of antibody was observed in infected but not for uninfected cells. Our present findings, coupled with earlier work with the three-dimensional small intestinal INT407 model, demonstrate the utility of 3-D cell culture methods to develop infectivity assays for enteric viruses that do not readily infect mammalian cell cultures.
C1 [Straub, Timothy M.; Bartholomew, Rachel A.; Valdez, Catherine O.; Valentine, Nancy B.; Dohnalkova, Alice; Ozanich, Richard M.; Bruckner-Lea, Cynthia J.] Pacific NW Natl Lab, Chem & Biol Signature Sci Grp, Natl Secur Directorate, Richland, WA 99354 USA.
   [Call, Douglas R.] Washington State Univ, Pullman, WA 99164 USA.
RP Straub, TM (reprint author), Pacific NW Natl Lab, Chem & Biol Signature Sci Grp, Natl Secur Directorate, POB 999,MS P7-50, Richland, WA 99354 USA.
EM Timothy.Straub@pnl.gov
FU National Institute of Allergy and Infectious Diseases, National
   Institutes of Health, Department of Health and Human Services
   [NO1-AI-30055]; United States Environmental Protection Agency
   [R833831010]; Department of Energy's Office of Biological and
   Environmental Research located at Pacific Northwest National Laboratory
FX Prior to receiving faecal samples from Emory University and the
   University of Arizona, study plans were reviewed and approved by the
   PNNL Institutional Review Board for Human Subjects Research, and were
   compliant with United States NIH regulations regarding human subjects
   research. Any potential patient identifying information, dates and
   location were removed prior to samples being sent to PNNL. Study
   protocols provided to PNNL by the respective institutions were reviewed
   by the PNNL IRB to determine the level of review required to provide
   continued assurance of the protection of human subjects. This research
   was funded in part by the National Institute of Allergy and Infectious
   Diseases, National Institutes of Health, Department of Health and Human
   Services, under contract no. NO1-AI-30055 and the United States
   Environmental Protection Agency STAR Grant Program (Grant # R833831010).
   A portion of this research was performed using EMSL, a national
   scientific user facility sponsored by the Department of Energy's Office
   of Biological and Environmental Research located at Pacific Northwest
   National Laboratory. The authors wish to thank Christina Bilskis for her
   assistance to T.M. Straub and A. Dohnalkova in performing antibody
   staining for immune electron microscopy, and examination using confocal
   laser scanning microscopy of the 3-D cell cultures for markers of
   cellular differentiation.
NR 36
TC 25
Z9 25
U1 2
U2 15
PU IWA PUBLISHING
PI LONDON
PA ALLIANCE HOUSE, 12 CAXTON ST, LONDON SW1H0QS, ENGLAND
SN 1477-8920
J9 J WATER HEALTH
JI J. Water Health
PY 2011
VL 9
IS 2
BP 225
EP 240
DI 10.2166/wh.2010.106
PG 16
WC Environmental Sciences; Public, Environmental & Occupational Health;
   Microbiology; Water Resources
SC Environmental Sciences & Ecology; Public, Environmental & Occupational
   Health; Microbiology; Water Resources
GA 769JO
UT WOS:000291008900002
PM 21942189
ER

PT J
AU Davis, MJ
   Janke, R
AF Davis, Michael J.
   Janke, Robert
TI Patterns in Potential Impacts Associated with Contamination Events in
   Water Distribution Systems
SO JOURNAL OF WATER RESOURCES PLANNING AND MANAGEMENT-ASCE
LA English
DT Article
DE Water distribution systems; Contamination; Simulation; Terrorism;
   Accidents; Potable water; Municipal water; Water quality; Public health
ID DRINKING-WATER; WARNING SYSTEMS; MODEL; EXPOSURE; DESIGN
AB Properly designing contamination warning systems requires an understanding of potential public health impacts for a range of contaminated water systems and a wide range of contaminants. To address this need, we determined potential impacts for 12 actual systems serving populations ranging from similar to 10(4) to over 10(6) persons by simulating contamination events for the systems. We found several consistent patterns in the estimated impacts (defined as the size of the population receiving an ingestion dose above a given level). Significant impacts, those similar to worst-case impacts, result from injections of contaminants at only a minority of nodes. For contaminants with high thresholds for adverse effects, significant exposures are concentrated near the injection location, and impacts are not sensitive to population served. However, for contaminants with low thresholds, significant exposures are present over a significant fraction of the system, and impacts are sensitive to population. When exposures are concentrated near the injection node, the area affected tends to decrease with increasing population density. Accounting for all possible exposures and events may complicate the design of contamination warning systems.
C1 [Davis, Michael J.] Argonne Natl Lab, Div Environm Sci, Argonne, IL 60439 USA.
   [Janke, Robert] US EPA, Natl Homeland Secur Res Ctr, Cincinnati, OH 45268 USA.
RP Davis, MJ (reprint author), Argonne Natl Lab, Div Environm Sci, 9700 S Cass Ave, Argonne, IL 60439 USA.
EM mike_davis@anl.gov; janke.robert@epamail.epa.gov
FU U.S. Environmental Protection Agency (USEPA), Office of Research and
   Development; USEPA through U.S. Department of Energy [DE-AC02-06CH11357]
FX The U.S. Environmental Protection Agency (USEPA), Office of Research and
   Development funded, managed, and participated in the research described
   here under an interagency agreement. The views expressed in this paper
   are those of the writers and do not necessarily reflect the views or
   policies of the USEPA. Mention of trade names or commercial products
   does not constitute endorsement or recommendation for use. Work at
   Argonne National Laboratory was sponsored by the USEPA under an
   interagency agreement through U.S. Department of Energy Contract No.
   DE-AC02-06CH11357. All postsimulation data analysis and preparation of
   graphics for this paper were done with R (R Development Core Team 2008).
   Anonymous reviewers provided helpful comments.
NR 17
TC 12
Z9 12
U1 0
U2 8
PU ASCE-AMER SOC CIVIL ENGINEERS
PI RESTON
PA 1801 ALEXANDER BELL DR, RESTON, VA 20191-4400 USA
SN 0733-9496
J9 J WATER RES PL-ASCE
JI J. Water Resour. Plan. Manage.-ASCE
PD JAN-FEB
PY 2011
VL 137
IS 1
BP 1
EP 9
DI 10.1061/(ASCE)WR.1943-5452.0000084
PG 9
WC Engineering, Civil; Water Resources
SC Engineering; Water Resources
GA 696XH
UT WOS:000285474200001
ER

PT J
AU Willson, JD
   Winne, CT
   Todd, BD
AF Willson, John D.
   Winne, Christopher T.
   Todd, Brian D.
TI Ecological and Methodological Factors Affecting Detectability and
   Population Estimation in Elusive Species
SO JOURNAL OF WILDLIFE MANAGEMENT
LA English
DT Article
DE aquatic snakes; behavioral responses; detection probability;
   mark-recapture; minnow trap; Nerodia fasciata; population estimation;
   robust design; Seminatrix pygaea; temporary emigration
ID CAPTURE-RECAPTURE EXPERIMENTS; BROWN TREESNAKES; TEMPORARY EMIGRATION;
   SURVIVAL ESTIMATION; AQUATIC SNAKES; ROBUST DESIGN; PROBABILITY;
   SALAMANDERS; DROUGHT; MODELS
AB Although mark-recapture methods are among the most powerful tools for monitoring wildlife populations, the secretive nature of some species requires a comprehensive understanding of the factors that affect capture probability to maximize accuracy and precision of population parameter estimates (e.g., population size and survivorship). Here, we used aquatic snakes as a case study in applying rigorous mark-recapture methods to estimate population parameters for secretive species. Specifically, we used intensive field sampling and robust design mark-recapture analyses in Program MARK to test specific hypotheses about ecological and methodological factors influencing detectability of two species of secretive aquatic snakes, the banded watersnake (Nerodia fasciata), and the black swamp snake (Seminatrix pygaea). We constructed a candidate set of a priori mark-recapture models incorporating various combinations of time-and sex-varying capture and recapture probabilities, behavioral responses to traps (i.e., trap-happiness or trap-shyness), and temporary emigration, and we ranked models for each species using Akaike's Information Criterion. For both banded watersnakes and black swamp snakes we found strong support for time-varying capture and recapture probabilities and strong trap-happy responses, factors that can bias population estimation if not accommodated in the models. We also found evidence of sex-dependent temporary emigration in black swamp snakes. Our study is among the first comprehensive assessments of factors affecting detectability in snakes and provides a framework for studies aimed at monitoring populations of other secretive species. (C) 2011 The Wildlife Society.
C1 [Willson, John D.; Winne, Christopher T.; Todd, Brian D.] Savannah River Ecol Lab, Aiken, SC 29802 USA.
RP Willson, JD (reprint author), Virginia Polytech Inst & State Univ, Dept Fisheries & Wildlife Sci, 100 Cheatham Hall, Blacksburg, VA 24061 USA.
EM willsonj@vt.edu
FU Department of Energy [DE-FC-09-075R22506]; National Science Foundation
FX We thank J. W. Gibbons for his support and encouragement in all aspects
   of this project. We appreciate W. L. Kendall for providing comments on
   the manuscript. This material is based upon work supported by the
   Department of Energy under Award Number DE-FC-09-075R22506 and was
   supported by a Graduate Research Fellowship from the National Science
   Foundation to JDW.
NR 51
TC 13
Z9 14
U1 7
U2 53
PU WILEY-BLACKWELL
PI HOBOKEN
PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA
SN 0022-541X
J9 J WILDLIFE MANAGE
JI J. Wildl. Manage.
PD JAN
PY 2011
VL 75
IS 1
BP 36
EP 45
DI 10.1002/jwmg.15
PG 10
WC Ecology; Zoology
SC Environmental Sciences & Ecology; Zoology
GA 729GR
UT WOS:000287937200006
ER

PT B
AU Murray, S
   Hertko, MD
AF Murray, Sylvester
   Hertko, Mark D.
BE Johnson, NJ
   Svara, JH
TI Environmental Justice and Land Use Planning
SO JUSTICE FOR ALL: PROMOTING SOCIAL EQUITY IN PUBLIC ADMINISTRATION
SE Transformational Trends in Governance and Democracy
LA English
DT Article; Book Chapter
C1 [Murray, Sylvester] Savannah State Univ, Govt & Publ Adm, Savannah, GA 31404 USA.
   [Murray, Sylvester] SSU, Master Publ Adm Program, Savannah, GA USA.
   [Murray, Sylvester] Cleveland State Univ, Publ Management Program, Cleveland, OH 44115 USA.
   [Murray, Sylvester] Cleveland State Univ, Levin Coll Urban Affairs, Cleveland, OH 44115 USA.
   [Murray, Sylvester] Int City & Cty Management Assoc, Washington, DC USA.
   [Murray, Sylvester] Amer Soc Publ Adm, Washington, DC USA.
   [Murray, Sylvester] Natl Acad Publ Adm, Africa Working Grp, Washington, DC USA.
   [Hertko, Mark D.] Natl Acad Publ Adm, Washington, DC USA.
   [Hertko, Mark D.] NOAA, Dept Commerce, Silver Spring, MD USA.
   [Hertko, Mark D.] Natl Pk Serv, Dept Interior, Washington, DC 20240 USA.
   [Hertko, Mark D.] US EPA, Washington, DC 20460 USA.
   [Hertko, Mark D.] US DOE, Off Energy Efficiency & Renewable Energy, Washington, DC 20585 USA.
RP Murray, S (reprint author), Savannah State Univ, Govt & Publ Adm, Savannah, GA 31404 USA.
NR 11
TC 2
Z9 2
U1 0
U2 0
PU ROUTLEDGE
PI ABINGDON
PA 2 PARK SQ, MILTON PARK, ABINGDON OX14 4RN, OXFORD, ENGLAND
BN 978-0-7656-3026-1; 978-1-317-46673-4; 978-0-7656-3025-4
J9 TRANSFORM TR GOV DEM
PY 2011
BP 192
EP 206
PG 15
WC Public Administration
SC Public Administration
GA BF6MW
UT WOS:000383343200011
ER

PT J
AU Cho, YK
   Cho, YH
   Hong, S
   Jung, HI
   Kim, DP
   Kim, TS
   Kwon, S
   Lee, DS
   Lee, JG
   Park, JK
   Song, JM
   Suh, KY
   Yang, DY
   Yang, SM
AF Cho, Yoon-Kyoung
   Cho, Young-Ho
   Hong, Seunghun
   Jung, Hyo-Il
   Kim, Dong-Pyo
   Kim, Tae Song
   Kwon, Sunghoon
   Lee, Dae-Sik
   Lee, Jeong-Gun
   Park, Je-Kyun
   Song, Joon Myong
   Suh, Kahp-Yang
   Yang, Dong-Yol
   Yang, Seung-Man
TI Contributors to the Korean issue
SO LAB ON A CHIP
LA English
DT Editorial Material
C1 [Cho, Young-Ho] Korea Inst Sci & Technol, CAD CAM Res Lab, Seoul, South Korea.
   [Cho, Young-Ho] Univ Calif Berkeley, Berkeley Sensor & Actuator Ctr, Berkeley, CA 94720 USA.
   Korea Adv Inst Sci & Technol, Cell Bench Res Ctr, Taejon, South Korea.
   [Hong, Seunghun] Northwestern Univ, Dept Chem, Evanston, IL 60208 USA.
   [Hong, Seunghun] Florida State Univ, Dept Phys, Tallahassee, FL 32306 USA.
   [Hong, Seunghun] Seoul Natl Univ, Dept Phys, Seoul 151, South Korea.
   [Jung, Hyo-Il] Yonsei Univ, Sch Mech Engn, Lab Biochip Technol, Seoul 120749, South Korea.
   [Kim, Dong-Pyo] Chungnam Natl Univ, Dept Appl Chem, Taejon, South Korea.
   [Kim, Tae Song] Univ Minnesota, Dept Elect & Comp Sci Engn, Minneapolis, MN 55455 USA.
   [Kim, Tae Song] KIST, Microsyst Res Ctr, Seoul, South Korea.
   [Kwon, Sunghoon] Univ Calif Berkeley, Lawrence Berkeley Lab, Mol Foundry, Berkeley, CA 94720 USA.
   [Lee, Dae-Sik] ETRI, BioMED Team, Taejon, South Korea.
   [Park, Je-Kyun] Korea Adv Inst Sci & Technol, NanoBiotech Lab, Taejon, South Korea.
   [Park, Je-Kyun] KAIST Inst NanoCentury, Taejon, South Korea.
   [Park, Je-Kyun] Johns Hopkins Univ, Dept Biomed Engn, Sch Med, Baltimore, MD 21218 USA.
   [Park, Je-Kyun] Korea Adv Inst Sci & Technol, Dept BioSyst, Taejon, South Korea.
   [Song, Joon Myong] Iowa State Univ, Ames Lab, Ames, IA 50011 USA.
   [Song, Joon Myong] Brookhaven Natl Lab, Upton, NY 11973 USA.
   [Song, Joon Myong] Oak Ridge Natl Lab, Oak Ridge, TN USA.
   [Song, Joon Myong] Chungnam Natl Univ, Dept Chem, Dajeon, South Korea.
   [Song, Joon Myong] Seoul Natl Univ, Coll Pharm, Seoul 151, South Korea.
   [Yang, Dong-Yol] Korea Adv Inst Sci & Technol, Fac Mech Engn, Taejon, South Korea.
   [Yang, Seung-Man] Korea Adv Inst Sci & Technol, Ctr Comp, Taejon, South Korea.
RI Park, Je-Kyun/A-4911-2011
OI Park, Je-Kyun/0000-0003-4522-2574
NR 0
TC 1
Z9 1
U1 0
U2 8
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1473-0197
J9 LAB CHIP
JI Lab Chip
PY 2011
VL 11
IS 1
BP 25
EP 32
DI 10.1039/c0lc90093a
PG 8
WC Biochemical Research Methods; Chemistry, Multidisciplinary; Nanoscience
   & Nanotechnology
SC Biochemistry & Molecular Biology; Chemistry; Science & Technology -
   Other Topics
GA 691SS
UT WOS:000285101700004
ER

PT J
AU Lu, DL
   Shao, GC
   Du, D
   Wang, J
   Wang, LM
   Wang, WJ
   Lin, YH
AF Lu, Donglai
   Shao, Guocheng
   Du, Dan
   Wang, Jun
   Wang, Limin
   Wang, Wanjun
   Lin, Yuehe
TI Enzyme entrapped nanoporous scaffolds formed through flow-induced
   gelation in a microfluidic filter device for sensitive biosensing of
   organophosphorus compounds
SO LAB ON A CHIP
LA English
DT Article
ID SURFACTANT SOLUTIONS; NERVE AGENTS; ACETYLCHOLINESTERASE; PESTICIDES;
   IMMOBILIZATION; ENCAPSULATION; COMPOSITE; BIOMARKER; SENSOR
AB A novel and versatile processing method was developed for the formation of gel scaffolds with in situ AChE-AuNPs immobilization for biosensing of organophosphorus compounds. The biosensor designed by our new approach shows high sensitivity, selectivity and reactivation efficiency. This flow-induced immobilization technique opens up new pathways for designing a simple, fast, biocompatible, and cost-effective process for enhanced sensor performance and on-site monitoring of a variety of toxic organophosphorus compounds.
C1 [Lu, Donglai; Du, Dan; Wang, Jun; Wang, Limin; Lin, Yuehe] Pacific NW Natl Lab, Richland, WA 99352 USA.
   [Shao, Guocheng; Wang, Wanjun] Louisiana State Univ, Dept Mech Engn, Baton Rouge, LA 70803 USA.
   [Du, Dan] Cent China Normal Univ, Coll Chem, Minist Educ, Key Lab Pesticide & Chem Biol, Wuhan 430079, Peoples R China.
RP Lin, YH (reprint author), Pacific NW Natl Lab, Richland, WA 99352 USA.
EM yuehe.lin@pnl.gov
RI Lin, Yuehe/D-9762-2011; Shao, Guocheng/D-2307-2012; Du, Dan
   (Annie)/G-3821-2012
OI Lin, Yuehe/0000-0003-3791-7587; 
FU PNNL; NIH through National Institute of Neurological Disorders and
   Strokes [U01 NS058161-01]; U. S. Department of Energy (DOE) by Battelle
   [DE-AC05-76RL01830]; Department of Energy's Office of Biological and
   Environmental Research at PNNL; Program for Chenguang Young Scientist
   for Wuhan [200950431184]; National Natural Science Foundation of China
   [21075047]
FX This work was done at Pacific Northwest National Laboratory (PNNL) and
   was supported partially by PNNL's Laboratory Directed Research and
   Development Program and by Grant Number U01 NS058161-01 from the NIH's
   CounterAct Program through the National Institute of Neurological
   Disorders and Strokes, NIH. PNNL is operated for the U. S. Department of
   Energy (DOE) by Battelle under Contract DE-AC05-76RL01830. The
   characterization was performed using EMSL, a national scientific user
   facility sponsored by the Department of Energy's Office of Biological
   and Environmental Research and located at PNNL. Dan Du would like to
   acknowledge the financial support by the Program for Chenguang Young
   Scientist for Wuhan (200950431184) and the National Natural Science
   Foundation of China (21075047).
NR 27
TC 11
Z9 11
U1 1
U2 24
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1473-0197
J9 LAB CHIP
JI Lab Chip
PY 2011
VL 11
IS 3
BP 381
EP 384
DI 10.1039/c0lc00337a
PG 4
WC Biochemical Research Methods; Chemistry, Multidisciplinary; Nanoscience
   & Nanotechnology
SC Biochemistry & Molecular Biology; Chemistry; Science & Technology -
   Other Topics
GA 707YF
UT WOS:000286326700003
PM 21152493
ER

PT J
AU Neethirajan, S
   Kobayashi, I
   Nakajima, M
   Wu, D
   Nandagopal, S
   Lin, F
AF Neethirajan, Suresh
   Kobayashi, Isao
   Nakajima, Mitsutoshi
   Wu, Dan
   Nandagopal, Saravanan
   Lin, Francis
TI Microfluidics for food, agriculture and biosystems industries
SO LAB ON A CHIP
LA English
DT Review
ID IN-WATER EMULSIONS; THROUGH MICROCHANNEL EMULSIFICATION; MONODISPERSE
   DOUBLE EMULSIONS; DROPLET FORMATION; MICROSTRUCTURED REACTORS;
   XYLELLA-FASTIDIOSA; MULTIPLE EMULSIONS; PATHOGEN DETECTION; OIL; DEVICE
AB Microfluidics, a rapidly emerging enabling technology has the potential to revolutionize food, agriculture and biosystems industries. Examples of potential applications of microfluidics in food industry include nano-particle encapsulation of fish oil, monitoring pathogens and toxins in food and water supplies, micro-nano-filtration for improving food quality, detection of antibiotics in dairy food products, and generation of novel food structures. In addition, microfluidics enables applications in agriculture and animal sciences such as nutrients monitoring and plant cells sorting for improving crop quality and production, effective delivery of biopesticides, simplified in vitro fertilization for animal breeding, animal health monitoring, vaccination and therapeutics. Lastly, microfluidics provides new approaches for bioenergy research. This paper synthesizes information of selected microfluidics-based applications for food, agriculture and biosystems industries.
C1 [Neethirajan, Suresh] Oak Ridge Natl Lab, Biol & Nanoscale Syst Grp, Oak Ridge, TN 37831 USA.
   [Kobayashi, Isao] Natl Agr & Food Res Org, Natl Food Res Inst, Tsukuba, Ibaraki, Japan.
   [Nakajima, Mitsutoshi] Univ Tsukuba, Grad Sch Life & Environm Sci, Tsukuba, Ibaraki, Japan.
   [Wu, Dan; Nandagopal, Saravanan; Lin, Francis] Univ Manitoba, Immuno Trafficking Lab, Dept Phys & Astron, Winnipeg, MB R3T 2N2, Canada.
RP Neethirajan, S (reprint author), Oak Ridge Natl Lab, Biol & Nanoscale Syst Grp, Oak Ridge, TN 37831 USA.
EM suresh.neethirajan@gmail.com; flin@physics.umanitoba.ca
OI Neethirajan, Suresh/0000-0003-0990-0235
FU Natural Sciences and Engineering Research Council of Canada; Manitoba
   Health Research Council; Ministry of Agriculture, Forestry, and
   Fisheries of Japan; Japan Society for the Promotion of Science
FX The authors gratefully acknowledge the Natural Sciences and Engineering
   Research Council of Canada, the Manitoba Health Research Council, Food
   Nanotechnology Project of the Ministry of Agriculture, Forestry, and
   Fisheries of Japan, and the Japan Society for the Promotion of Science
   for funding this study. The authors thank Dr Odd Bres from the
   Technology Transfer Office at the University of Manitoba for helping
   with the patent search for Fig. 1.
NR 111
TC 60
Z9 61
U1 18
U2 149
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1473-0197
J9 LAB CHIP
JI Lab Chip
PY 2011
VL 11
IS 9
BP 1574
EP 1586
DI 10.1039/c0lc00230e
PG 13
WC Biochemical Research Methods; Chemistry, Multidisciplinary; Nanoscience
   & Nanotechnology
SC Biochemistry & Molecular Biology; Chemistry; Science & Technology -
   Other Topics
GA 748BA
UT WOS:000289363800002
PM 21431239
ER

PT J
AU Kumar, A
   Williams, SJ
   Chuang, HS
   Green, NG
   Wereley, ST
AF Kumar, Aloke
   Williams, Stuart J.
   Chuang, Han-Sheng
   Green, Nicolas G.
   Wereley, Steven T.
TI Hybrid opto-electric manipulation in microfluidics-opportunities and
   challenges
SO LAB ON A CHIP
LA English
DT Review
ID INDUCED FLUID-FLOW; FREQUENCY DIELECTRIC DISPERSION; ELECTROPHORETIC
   DEPOSITION; OPTOELECTRONIC TWEEZERS; COLLOIDAL PARTICLES; DYNAMIC
   MANIPULATION; ELECTROLYTE SOLUTION; SINGLE CELLS; ELECTROHYDRODYNAMIC
   FLOW; LATEX SPHERES
AB Hybrid opto-electric manipulation in microfluidics/nanofluidics refers to a set of methodologies employing optical modulation of electrokinetic schemes to achieve particle or fluid manipulation at the micro-and nano-scale. Over the last decade, a set of methodologies, which differ in their modulation strategy and/or the length scale of operation, have emerged. These techniques offer new opportunities with their dynamic nature, and their ability for parallel operation has created novel applications and devices. Hybrid opto-electric techniques have been utilized to manipulate objects ranging in diversity from millimetre-sized droplets to nano-particles. This review article discusses the underlying principles, applications and future perspectives of various hybrid opto-electric techniques that have emerged over the last decade under a unified umbrella.
C1 [Kumar, Aloke] Oak Ridge Natl Lab, Biosci Div, Oak Ridge, TN 37831 USA.
   [Williams, Stuart J.] Univ Louisville, Dept Mech Engn, Louisville, KY 40292 USA.
   [Williams, Stuart J.] Univ Louisville, Integrated Microfluid Syst Lab, Louisville, KY 40292 USA.
   [Chuang, Han-Sheng] Univ Penn, Philadelphia, PA 19104 USA.
   [Green, Nicolas G.] Univ Southampton, Sch Elect & Comp Sci, Nano Grp, Southampton, Hants, England.
   [Green, Nicolas G.] Univ Southampton, Southampton Nanofabricat Ctr ECS, Southampton, Hants, England.
   [Green, Nicolas G.] Univ Southampton, Royal Acad Engn, Southampton, Hants, England.
   [Wereley, Steven T.] Purdue Univ, Birck Nanotechnol Ctr, W Lafayette, IN 47907 USA.
RP Kumar, A (reprint author), Oak Ridge Natl Lab, Biosci Div, Oak Ridge, TN 37831 USA.
EM kumara1@ornl.gov; stuart.williams@louisville.edu; hchuan@seas.upenn.edu;
   ng2@ecs.soton.ac.uk; wereley@purdue.edu
RI Williams, Stuart/G-6857-2011; Kumar, Aloke/A-9122-2011; Green,
   Nicolas/J-6239-2012
OI Green, Nicolas/0000-0001-9230-4455
FU U.S. Department of Energy [DE-AC05-00OR22725]
FX A. Kumar performed the work as a Eugene P. Wigner Fellow and staff
   member at the Oak Ridge National Laboratory, managed by UT-Battelle,
   LLC, for the U.S. Department of Energy under Contract DE-AC05-00OR22725.
NR 117
TC 32
Z9 32
U1 5
U2 32
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1473-0197
J9 LAB CHIP
JI Lab Chip
PY 2011
VL 11
IS 13
BP 2135
EP 2148
DI 10.1039/c1lc20208a
PG 14
WC Biochemical Research Methods; Chemistry, Multidisciplinary; Nanoscience
   & Nanotechnology
SC Biochemistry & Molecular Biology; Chemistry; Science & Technology -
   Other Topics
GA 776RQ
UT WOS:000291555500002
PM 21603691
ER

PT J
AU Yang, L
   Yu, XY
   Zhu, ZH
   Iedema, MJ
   Cowin, JP
AF Yang, Li
   Yu, Xiao-Ying
   Zhu, Zihua
   Iedema, Martin J.
   Cowin, James P.
TI Probing liquid surfaces under vacuum using SEM and ToF-SIMS
SO LAB ON A CHIP
LA English
DT Article
ID SCANNING-ELECTRON-MICROSCOPY; MICROFLUIDIC DEVICES; WATER;
   POLY(DIMETHYLSILOXANE); HISTORY
AB We report a newly developed self-contained interface for high-vapor pressure liquid surfaces to vacuum-based analytical instruments. It requires no wires or tubing connections to the outside of the instrument and uses a microfluidic channel with a 3 mm diameter window into the flowing fluid beneath it. This window supports the liquid against the vacuum by the liquid's surface tension and limits the high-density vapor region traversed by the probe beams to only a few microns. We demonstrate this microfluidic interface for in situ liquid surfaces in a time-of-flight secondary ion mass spectrometer (ToF-SIMS) and a scanning electron microscope (SEM) with chemical analysis.
C1 [Yu, Xiao-Ying] Pacific NW Natl Lab, Atmospher Sci & Global Climate Change Div, Richland, WA 99354 USA.
   [Yang, Li; Cowin, James P.] Pacific NW Natl Lab, Div Chem & Mat Sci, Richland, WA 99354 USA.
   [Zhu, Zihua; Iedema, Martin J.] Pacific NW Natl Lab, Sci Resources Div, WR Wiley Environm Mol Sci Lab, Richland, WA 99354 USA.
RP Yu, XY (reprint author), Pacific NW Natl Lab, Atmospher Sci & Global Climate Change Div, Richland, WA 99354 USA.
EM xiaoying.yu@pnl.gov; jpcowin@charter.net
RI Zhu, Zihua/K-7652-2012; Yu, Xiao-Ying/L-9385-2013
OI Yu, Xiao-Ying/0000-0002-9861-3109
FU Department of Energy (DOE) Division of Chemical Sciences, Geosciences,
   and Biosciences [KC-0301020-16248]; DOE's Office of Biological and
   Environmental Research (OBER)
FX We are grateful for help from Bruce Arey of the EMSL, in FIB
   fabrication. Support from a Department of Energy (DOE) Division of
   Chemical Sciences, Geosciences, and Biosciences (BES Chemical Sciences
   grant, KC-0301020-16248) is gratefully acknowledged. The research was
   performed in the W. R. Wiley Environmental Molecular Sciences Laboratory
   (EMSL), a national scientific user facility sponsored by the DOE's
   Office of Biological and Environmental Research (OBER) and located at
   the Pacific Northwest National Laboratory. Pacific Northwest National
   Laboratory is operated for DOE by Battelle.
NR 19
TC 19
Z9 19
U1 1
U2 23
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1473-0197
J9 LAB CHIP
JI Lab Chip
PY 2011
VL 11
IS 15
BP 2481
EP 2484
DI 10.1039/c0lc00676a
PG 4
WC Biochemical Research Methods; Chemistry, Multidisciplinary; Nanoscience
   & Nanotechnology
SC Biochemistry & Molecular Biology; Chemistry; Science & Technology -
   Other Topics
GA 795IA
UT WOS:000292966700001
PM 21670825
ER

PT J
AU Liu, P
   Meagher, RJ
   Light, YK
   Yilmaz, S
   Chakraborty, R
   Arkin, AP
   Hazen, TC
   Singh, AK
AF Liu, Peng
   Meagher, Robert J.
   Light, Yooli K.
   Yilmaz, Suzan
   Chakraborty, Romy
   Arkin, Adam P.
   Hazen, Terry C.
   Singh, Anup K.
TI Microfluidic fluorescence in situ hybridization and flow cytometry (mu
   FlowFISH)
SO LAB ON A CHIP
LA English
DT Article
ID TARGETED OLIGONUCLEOTIDE PROBES; 16S RIBOSOMAL-RNA;
   ENVIRONMENTAL-SAMPLES; IDENTIFICATION; CR(VI); BIOREMEDIATION;
   COMMUNITIES; GROUNDWATER; MICROBES; BACTERIA
AB We describe an integrated microfluidic device (mu FlowFISH) capable of performing 16S rRNA fluorescence in situ hybridization (FISH) followed by flow cytometric detection for identifying bacteria in natural microbial communities. The device was used for detection of species involved in bioremediation of Cr(VI) and other metals in groundwater samples from a highly-contaminated environmental site (Hanford, WA, USA). The mu FlowFISH seamlessly integrates two components: a hybridization chamber formed between two photopolymerized membranes, where cells and probes are electrophoretically loaded, incubated and washed, and a downstream cross structure for electrokinetically focusing cells into a single-file flow for flow cytometry analysis. The device is capable of analyzing a wide variety of bacteria including aerobic, facultative and anaerobic bacteria and was initially tested and validated using cultured microbes, including Escherichia coli, as well as two strains isolated from Hanford site: Desulfovibrio vulgaris strain RCH1, and Pseudomonas sp. strain RCH2 that are involved in Cr(VI) reduction and immobilization. Combined labeling and detection efficiencies of 74-97% were observed in experiments with simple mixtures of cultured cells, confirming specific labeling. Results obtained were in excellent agreement with those obtained by conventional flow cytometry confirming the accuracy of mu FlowFISH. Finally, the device was used for analyzing water samples collected on different dates from the Hanford site. We were able to monitor the numbers of Pseudomonas sp. with only 100-200 cells loaded into the microchip. The mu FlowFISH approach provides an automated platform for quantitative detection of microbial cells from complex samples, and is ideally suited for analysis of precious samples with low cell numbers such as those found at extreme environmental niches, bioremediation sites, and the human microbiome.
C1 [Liu, Peng; Meagher, Robert J.; Light, Yooli K.; Yilmaz, Suzan; Singh, Anup K.] Sandia Natl Labs, Biotechnol & Bioengn Dept, Livermore, CA 94550 USA.
   [Chakraborty, Romy; Hazen, Terry C.] Lawrence Berkeley Natl Labs, Div Earth Sci, Berkeley, CA 94720 USA.
   [Arkin, Adam P.] Lawrence Berkeley Natl Labs, Phys Biosci Div, Berkeley, CA 94720 USA.
RP Singh, AK (reprint author), Sandia Natl Labs, Biotechnol & Bioengn Dept, POB 969,MS 9291, Livermore, CA 94550 USA.
EM aksingh@sandia.gov
RI Chakraborty, Romy/D-9230-2015; Arkin, Adam/A-6751-2008; Hazen,
   Terry/C-1076-2012
OI Chakraborty, Romy/0000-0001-9326-554X; Arkin, Adam/0000-0002-4999-2931;
   Hazen, Terry/0000-0002-2536-9993
FU ENIGMA, a Lawrence Berkeley National Laboratory [DE-AC02-05CH11231];
   Lawrence Berkeley National Laboratory and the U. S. Department of
   Energy; National Institute of Dental and Craniofacial Research at the
   NIH [5 R01 DE020891]; United States Department of Energy
   [DE-AC04-94AL85000]
FX This work was funded by ENIGMA, a Lawrence Berkeley National Laboratory
   Scientific Focus Area Program supported by the U. S. Department of
   Energy, Office of Science, Office of Biological and Environmental
   Research, Genomics: GTL Foundational Science through contract
   DE-AC02-05CH11231 between Lawrence Berkeley National Laboratory and the
   U. S. Department of Energy. The development of the microfluidic platform
   was also funded in part by a grant (5 R01 DE020891) from the National
   Institute of Dental and Craniofacial Research at the NIH. Sandia is a
   multi program laboratory operated by Sandia Corp., a Lockheed Martin
   Co., for the United States Department of Energy under Contract
   DE-AC04-94AL85000.
NR 29
TC 31
Z9 31
U1 3
U2 56
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1473-0197
J9 LAB CHIP
JI Lab Chip
PY 2011
VL 11
IS 16
BP 2673
EP 2679
DI 10.1039/c1lc20151d
PG 7
WC Biochemical Research Methods; Chemistry, Multidisciplinary; Nanoscience
   & Nanotechnology
SC Biochemistry & Molecular Biology; Chemistry; Science & Technology -
   Other Topics
GA 798AS
UT WOS:000293173300005
PM 21755095
ER

PT J
AU Siuti, P
   Retterer, ST
   Doktycz, MJ
AF Siuti, Piro
   Retterer, Scott T.
   Doktycz, Mitchel J.
TI Continuous protein production in nanoporous, picolitre volume containers
SO LAB ON A CHIP
LA English
DT Article
ID CELL-FREE TRANSLATION; ON-A-CHIP; ESCHERICHIA-COLI; FREE SYSTEM;
   SYNTHETIC BIOLOGY; EXPRESSION; DISCOVERY; ARRAY; TRANSCRIPTION;
   MICROCHIPS
AB The synthetic manufacture of functional proteins enables a bottom-up understanding of the workings of biological systems and opens new opportunities for the treatment of disease. Cell-free protein synthesis is a practical approach for enabling such manufacturing, however, it is typically carried out in fairly large volumes, when compared to a natural cell, leading to increases in cost and loss of efficiency. Here we demonstrate continuous cell free protein synthesis in arrays of cellular scale containers that continuously exchange energy and materials with their environment. A multiscale fabrication process allows the monolithic integration of nanoporous silicon containers within an addressable microfluidic network. Synthesis of enhanced green fluorescent protein (eGFP) in the containers continues beyond 24 h and yields more than twice the amount of protein, on a per volume basis, than conventional scale batch reactions. By mimicking the physical volume and controlled flux of a natural cell, the resulting "cell mimic" devices can enable fundamental studies of biological systems as well as serve applications related to the functional screening of proteins and the on-demand production of biologics.
C1 [Siuti, Piro; Doktycz, Mitchel J.] Univ Tennessee, Genome Sci & Technol Program, Knoxville, TN 37996 USA.
   [Retterer, Scott T.; Doktycz, Mitchel J.] Oak Ridge Natl Lab, Biosci Div, Oak Ridge, TN 37831 USA.
   [Retterer, Scott T.; Doktycz, Mitchel J.] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA.
RP Doktycz, MJ (reprint author), Univ Tennessee, Genome Sci & Technol Program, Knoxville, TN 37996 USA.
EM psiuti@utk.edu; rettererst@ornl.gov; doktyczmj@ornl.gov
RI Retterer, Scott/A-5256-2011; Doktycz, Mitchel/A-7499-2011
OI Retterer, Scott/0000-0001-8534-1979; Doktycz,
   Mitchel/0000-0003-4856-8343
FU NIH [EB000657]; Division of Scientific User Facilities, U. S. Department
   of Energy; U.S. DOE [DE-AC05-00OR22725]
FX This research was supported by NIH Grant EB000657. A portion of this
   research was conducted at the Center for Nanophase Materials Sciences,
   which is sponsored at Oak Ridge National Laboratory by the Division of
   Scientific User Facilities, U. S. Department of Energy. This work was
   performed at the Oak Ridge National Laboratory, managed by UT-Battelle,
   LLC, for the U.S. DOE under Contract No. DE-AC05-00OR22725.)
NR 50
TC 17
Z9 17
U1 3
U2 24
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1473-0197
J9 LAB CHIP
JI Lab Chip
PY 2011
VL 11
IS 20
BP 3523
EP 3529
DI 10.1039/c1lc20462a
PG 7
WC Biochemical Research Methods; Chemistry, Multidisciplinary; Nanoscience
   & Nanotechnology
SC Biochemistry & Molecular Biology; Chemistry; Science & Technology -
   Other Topics
GA 825JT
UT WOS:000295270100022
PM 21879140
ER

PT J
AU Li, YP
   Acharya, K
   Stone, MC
   Yu, ZB
   Young, MH
   Shafer, DS
   Zhu, JT
   Gray, K
   Stone, A
   Fan, LL
   Tang, CY
   Warwick, J
AF Li, Yiping
   Acharya, Kumud
   Stone, Mark C.
   Yu, Zhongbo
   Young, Michael H.
   Shafer, David S.
   Zhu, Jianting
   Gray, Karen
   Stone, Asako
   Fan, Lili
   Tang, Chunyan
   Warwick, John
TI Spatiotemporal patterns in nutrient loads, nutrient concentrations, and
   algal biomass in Lake Taihu, China
SO LAKE AND RESERVOIR MANAGEMENT
LA English
DT Article
DE cyanobacteria blooms; eutrophication; land cover; land use; shallow
   lakes
ID PHOSPHORUS CONCENTRATION; PR CHINA; SHALLOW; EUTROPHICATION;
   VARIABILITY; OKEECHOBEE; NITROGEN; USA; DYNAMICS; IMPACT
AB Li Y, Acharya K, Stone M, Yu Z, Young MH, Shafer DS, Zhu J, Gray K, Stone A, Fan L, Tang C, Warwick J. 2011. Spatiotemporal patterns in nutrient loads, nutrient concentrations, and algal biomass in Lake Taihu, China. Lake Reserv Manage. 27:298-309.
   Lake Taihu, China's third largest freshwater lake, exemplifies the severity of eutrophication problems in rapidly developing regions. We used long term land use, water quality, and hydrologic data from 26 in-lake and 32 tributary locations to describe the spatiotemporal patterns in nutrient loads, nutrient concentration, algal biomass, measured as chlorophyll a (Chl-a), in Lake Taihu. Point and nonpoint sources, as determined by chemical oxygen demand, contributed approximately 75 and 25% of the total nutrient loads to the lake, respectively. Spatial patterns in total phosphorus (TP) and total nitrogen (TN) concentrations in Lake Taihu strongly corresponded with observed loads from adjoining rivers with high concentrations proximate to densely populated areas. Chl-a concentrations exhibited spatial patterns similar to TP and TN concentrations. Generally, nutrient and Chl-a concentrations were highest in the northwestern region of the lake and lowest in the southeastern region of the lake. Seasonally, the largest nutrient loads occurred during summer. The annual net retention rate of TP and TN in Lake Taihu was approximately 30% of the total load. This study identifies regions of the lake and the watershed that are producing more nutrients to develop targeted management strategies. Reducing external P and N input from both point and nonpoint sources is obviously critical to address water quality issues in the lake. In addition, atmospheric deposition and resuspension of existing lake sediments also likely play a role in eutrophication processes and harmful algal blooms occurrence.
C1 [Li, Yiping; Fan, Lili; Tang, Chunyan] Minist Educ, Key Lab Integrated Regulat & Resource Dev Shallow, Nanjing 210098, Jiangsu, Peoples R China.
   [Li, Yiping; Tang, Chunyan] Hohai Univ, Coll Environm, Nanjing 210098, Jiangsu, Peoples R China.
   [Li, Yiping; Acharya, Kumud; Shafer, David S.; Zhu, Jianting; Gray, Karen; Warwick, John] Desert Res Inst, Las Vegas, NV 89119 USA.
   [Stone, Mark C.] Univ New Mexico, Albuquerque, NM 87131 USA.
   [Yu, Zhongbo] Univ Nevada, Dept Geosci, Las Vegas, NV 89119 USA.
   [Yu, Zhongbo] Hohai Univ, Coll Hydrol & Water Resource, Nanjing 210098, Jiangsu, Peoples R China.
   [Young, Michael H.] Univ Texas Austin, Bur Econ Geol, Austin, TX 78757 USA.
   [Shafer, David S.] US DOE, Off Legacy Management, Grand Junction, CO 81503 USA.
   [Stone, Asako] Cent New Mexico Community Coll, Albuquerque, NM 87106 USA.
RP Li, YP (reprint author), Minist Educ, Key Lab Integrated Regulat & Resource Dev Shallow, Nanjing 210098, Jiangsu, Peoples R China.
EM liyiping@hhu.edu.cn
RI Young, Michael/J-8009-2012
OI Young, Michael/0000-0001-8479-9910
FU Chinese National Science Foundation [51009049]; Fundamental Research
   Funds for the Central Universities [2010CB951101, IRT0717, 50979022,
   1069-50986312 2008ZX07101-002, 2008ZX07101-006]
FX This paper was written while the first author (Yiping Li) was a visiting
   postdoctoral fellow at the Desert Research Institute (DRI), Nevada, USA.
   The research was supported by the Chinese National Science Foundation
   (51009049); Fundamental Research Funds for the Central Universities; and
   Grants # 2010CB951101, IRT0717, 50979022, 1069-50986312 2008ZX07101-002
   and 2008ZX07101-006. We would like to thank the Taihu Basin Authority of
   the Ministry of Water Resources, Shanghai, China, and Taihu Laboratory
   for Lake Ecosystem Research, Chinese Academy of Sciences, for providing
   monitoring data. We would also like to thank Dr. Alex Horne and 2
   anonymous reviewers for providing thoughtful comments that helped to
   improve the manuscript significantly.
NR 41
TC 6
Z9 8
U1 1
U2 45
PU TAYLOR & FRANCIS INC
PI PHILADELPHIA
PA 325 CHESTNUT ST, SUITE 800, PHILADELPHIA, PA 19106 USA
SN 0743-8141
J9 LAKE RESERV MANAGE
JI Lake Reserv. Manag.
PY 2011
VL 27
IS 4
BP 298
EP 309
DI 10.1080/07438141.2011.610560
PG 12
WC Limnology; Marine & Freshwater Biology; Water Resources
SC Marine & Freshwater Biology; Water Resources
GA 881IS
UT WOS:000299477500002
ER

PT B
AU Martin, GG
AF Martin, Gregory G.
BE Barnes, FS
   Levine, JG
TI Underground Pumped Hydroelectric Energy Storage
SO LARGE ENERGY STORAGE SYSTEMS HANDBOOK
SE Mechanical Engineering Series of Textbook and Reference Books
LA English
DT Article; Book Chapter
C1 Natl Renewable Energy Lab, Elect Resources & Bldg Syst Integrat Ctr, Golden, CO 80401 USA.
RP Martin, GG (reprint author), Natl Renewable Energy Lab, Elect Resources & Bldg Syst Integrat Ctr, Golden, CO 80401 USA.
NR 17
TC 1
Z9 1
U1 0
U2 0
PU CRC PRESS-TAYLOR & FRANCIS GROUP
PI BOCA RATON
PA 6000 BROKEN SOUND PARKWAY NW, STE 300, BOCA RATON, FL 33487-2742 USA
BN 978-1-4200-8601-0; 978-1-4200-8600-3
J9 MECH ENG SER TXB REF
PY 2011
BP 77
EP 109
PG 33
WC Energy & Fuels; Engineering, Electrical & Electronic
SC Energy & Fuels; Engineering
GA BD6EG
UT WOS:000362108100005
ER

PT S
AU Pogorelsky, I
   Polyanskiy, M
   Yakimenko, V
   Ben-Zvi, I
   Shkolnikov, P
   Najmudin, Z
   Palmer, CAJ
   Dover, NP
   Oliva, P
   Carpinelli, M
AF Pogorelsky, Igor
   Polyanskiy, Mikhail
   Yakimenko, Vitaly
   Ben-Zvi, Ilan
   Shkolnikov, Peter
   Najmudin, Zulfikar
   Palmer, Charlotte A. J.
   Dover, Nicholas P.
   Oliva, Piernicola
   Carpinelli, Massimo
BE Leemans, WP
   Esarey, E
   Hooker, SM
   Ledingham, KWD
   Spohr, K
   McKenna, P
TI Proton- and x-ray beams generated by ultra-fast CO2 lasers for medical
   applications
SO LASER ACCELERATION OF ELECTRONS, PROTONS, AND IONS AND MEDICAL
   APPLICATIONS OF LASER-GENERATED SECONDARY SOURCES OF RADIATION AND
   PARTICLES
SE Proceedings of SPIE
LA English
DT Proceedings Paper
CT Conference on Laser Acceleration of Electrons, Protons, and Ions and
   Medical Applications of Laser-Generated Secondary Sources of Radiation
   and Particles
CY APR 18-20, 2011
CL Prague, CZECH REPUBLIC
SP SPIE
DE CO2 lasers; ion acceleration; Thomson scattering; electron beams; cancer
   therapy; x-ray imaging
ID PULSE AMPLIFICATION; ION-ACCELERATION; HOT-ELECTRONS; LASER; PICOSECOND;
   AMPLIFIERS; MULTILINE; RADIATION; PLASMAS; SOLIDS
AB Recent progress in using picosecond CO2 lasers for Thomson scattering and ion-acceleration experiments underlines their potentials for enabling secondary radiation-and particle-sources. These experiments capitalize on certain advantages of long-wavelength CO2 lasers, such as higher number of photons per energy unit, and favorable scaling of the electrons' ponderomotive energy and critical plasma density. The high-flux x-ray bursts produced by Thomson scattering of the CO2 laser off a counter-propagating electron beam enabled high-contrast, time-resolved imaging of biological objects in the picosecond time frame. In different experiments, the laser, focused on a hydrogen jet, generated monoenergetic proton beams via the radiation-pressure mechanism. The strong power-scaling of this regime promises realization of proton beams suitable for laser-driven proton cancer therapy after upgrading the CO2 laser to sub-PW peak power. This planned improvement includes optimizing the 10-mu m ultra-short pulse generation, assuring higher amplification in the CO2 gas under combined isotopic-and power-broadening effects, and shortening the post-amplification pulse to a few laser cycles (150-200 fs) via chirping and compression. These developments will move us closer to practical applications of ultra-fast CO2 lasers in medicine and other areas.
C1 [Pogorelsky, Igor; Polyanskiy, Mikhail; Yakimenko, Vitaly; Ben-Zvi, Ilan] Brookhaven Natl Lab, Upton, NY 11973 USA.
RP Pogorelsky, I (reprint author), Brookhaven Natl Lab, Upton, NY 11973 USA.
EM igor@bnl.gov
RI Polyanskiy, Mikhail/E-8406-2010; 
OI Oliva, Piernicola/0000-0002-9446-3967
NR 36
TC 0
Z9 0
U1 0
U2 3
PU SPIE-INT SOC OPTICAL ENGINEERING
PI BELLINGHAM
PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA
SN 0277-786X
BN 978-0-8194-8669-1
J9 PROC SPIE
PY 2011
VL 8079
AR 80791L
DI 10.1117/12.889113
PG 13
WC Optics; Physics, Applied
SC Optics; Physics
GA BVP08
UT WOS:000292144900025
ER

PT S
AU Demos, SG
   Raman, RN
   Yang, ST
   Negres, RA
   Schaffers, KI
   Henesian, MA
AF Demos, Stavros G.
   Raman, Rajesh N.
   Yang, Steven T.
   Negres, Raluca A.
   Schaffers, Kathleen I.
   Henesian, Mark A.
BE Exarhos, GJ
   Gruzdev, VE
   Menapace, JA
   Ristau, D
   Soileau, MJ
TI Estimation of the Transverse Stimulated Raman Scattering Gain
   Coefficient in KDP and DKDP at 2 omega, 3 omega and 4 omega
SO LASER-INDUCED DAMAGE IN OPTICAL MATERIALS: 2011
SE Proceedings of SPIE
LA English
DT Proceedings Paper
CT 43rd Annual Laser Damage Symposium on Optical Materials for High Power
   Lasers
CY SEP 18-21, 2011
CL Natl Inst Stand & Technol, Boulder, CO
SP SPIE, Lawrence Livermore Natl Lab, Laser Zentrum Hannover, Spica Technol, Inc, Off Naval Res, Pacific NW Natl Lab, Univ Rochester, Lab Laser Energet
HO Natl Inst Stand & Technol
DE KDP; DKDP; Stimulated Raman scattering; Spontaneous Raman scattering;
   Large aperture optics; Laser Damage
ID CROSS-SECTION; BRILLOUIN-SCATTERING; CRYSTALS; LASER
AB The stimulated Raman scattering gain coefficient in KDP/DKDP crystals for any orientation with respect to the crystal axis, propagation and polarization of the pump beam can be estimated using a) the spontaneous Raman scattering cross section of the material, b) the spectral profile of the Raman line and, c) the Raman scattering tensor. Of particular interest in ICF class laser systems are the parasitic Transverse Stimulated Raman Scattering effects. In this work we provide experimental results that help advance our ability to estimate these effects at operational conditions for second, third and fourth harmonic generation.
C1 [Demos, Stavros G.; Raman, Rajesh N.; Yang, Steven T.; Negres, Raluca A.; Schaffers, Kathleen I.; Henesian, Mark A.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA.
RP Demos, SG (reprint author), Lawrence Livermore Natl Lab, 7000 East Ave, Livermore, CA 94550 USA.
NR 19
TC 4
Z9 4
U1 0
U2 4
PU SPIE-INT SOC OPTICAL ENGINEERING
PI BELLINGHAM
PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA
SN 0277-786X
BN 978-0-81948-823-7
J9 PROC SPIE
PY 2011
VL 8190
AR 81900S
DI 10.1117/12.899266
PG 9
WC Optics; Physics, Applied
SC Optics; Physics
GA BYH40
UT WOS:000298790800022
ER

PT S
AU Kimmel, M
   Do, BT
   Smith, AV
AF Kimmel, Mark
   Do, Binh T.
   Smith, Arlee V.
BE Exarhos, GJ
   Gruzdev, VE
   Menapace, JA
   Ristau, D
   Soileau, MJ
TI Deterministic single shot and multiple shot Bulk laser damage thresholds
   of borosilicate glass at 1.064 mu m
SO LASER-INDUCED DAMAGE IN OPTICAL MATERIALS: 2011
SE Proceedings of SPIE
LA English
DT Proceedings Paper
CT 43rd Annual Laser Damage Symposium on Optical Materials for High Power
   Lasers
CY SEP 18-21, 2011
CL Natl Inst Stand & Technol, Boulder, CO
SP SPIE, Lawrence Livermore Natl Lab, Laser Zentrum Hannover, Spica Technol, Inc, Off Naval Res, Pacific NW Natl Lab, Univ Rochester, Lab Laser Energet
HO Natl Inst Stand & Technol
AB We measured the single-shot and multiple-shot optical breakdown thresholds leading to optical damage of borosilicate glass, specifically BK7 glass, at 1.064 mu m. We used 8-ns, single-longitudinal-mode, TEM00 laser pulses tightly focused inside a BK7 glass window. The radius of the focal spot was measured using surface third harmonic generation; it is equal to 7.5 mu m. With this tight focus, the laser power at the breakdown threshold of BK7 glass is below the SBS threshold, and the effect of self focusing is small.
   We found the single-shot and multiple-shots optical breakdown thresholds to be deterministic. At the single-shot damage threshold, the optical breakdown in BK7 glass occurs on the trailing edge of the laser pulse, in contrast to fused silica in which the breakdown always occurs at the peak of the laser pulse. However, the multiple-shot damage threshold of BK7 glass occurs at the peak of the last laser pulse.
   Our single shot damage threshold for BK7 glass is 4125 J/cm(2), and our multiple shot damage threshold ranges from 3974 J/cm(2) for 2-shot damage to 3289 J/cm(2) for 31-shot damage. We also compare damage morphologies of BK7 glass with those of fused silica.
C1 [Kimmel, Mark; Do, Binh T.] Sandia Natl Labs, Albuquerque, NM 87105 USA.
   [Smith, Arlee V.] AS Photon, Albuquerque, NM 87112 USA.
RP Kimmel, M (reprint author), Sandia Natl Labs, Albuquerque, NM 87105 USA.
NR 4
TC 0
Z9 0
U1 0
U2 5
PU SPIE-INT SOC OPTICAL ENGINEERING
PI BELLINGHAM
PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA
SN 0277-786X
BN 978-0-81948-823-7
J9 PROC SPIE
PY 2011
VL 8190
AR 81900Z
DI 10.1117/12.899301
PG 14
WC Optics; Physics, Applied
SC Optics; Physics
GA BYH40
UT WOS:000298790800025
ER

PT S
AU Liao, ZM
   Hubel, J
   Trenholme, JB
   Carr, CW
AF Liao, Zhi M.
   Hubel, John
   Trenholme, John B.
   Carr, C. Wren
BE Exarhos, GJ
   Gruzdev, VE
   Menapace, JA
   Ristau, D
   Soileau, MJ
TI Modeling max-of-n fluence distribution for optics lifetime
SO LASER-INDUCED DAMAGE IN OPTICAL MATERIALS: 2011
SE Proceedings of SPIE
LA English
DT Proceedings Paper
CT 43rd Annual Laser Damage Symposium on Optical Materials for High Power
   Lasers
CY SEP 18-21, 2011
CL Natl Inst Stand & Technol, Boulder, CO
SP SPIE, Lawrence Livermore Natl Lab, Laser Zentrum Hannover, Spica Technol, Inc, Off Naval Res, Pacific NW Natl Lab, Univ Rochester, Lab Laser Energet
HO Natl Inst Stand & Technol
DE Laser-induced optic damage; optics lifetime; laser contrast; statistical
   optics; laser beam characterization
AB Local temporal shot-to-shot variation of a high-energy laser system is measured in order to model the maximum fluence that any location on the optic will be exposed to after N shots (Max-of-N). We constructed a model to derive an equivalent-Max-of-N fluence distribution from a series of shots of differing energy and contrast in order to calculate damage initiation and optics lifetime. This model allows prediction for Max-of-N effects when direct measurements of the fluence distribution are not available. Comparison to different laser systems will be presented in order to gain insight as to the physical origins of the Max-of-N effect.
C1 [Liao, Zhi M.; Hubel, John; Trenholme, John B.; Carr, C. Wren] Lawrence Livermore Natl Lab, Livermore, CA 94551 USA.
RP Liao, ZM (reprint author), Lawrence Livermore Natl Lab, 7000 East Ave,POB 808, Livermore, CA 94551 USA.
RI Liao, Zhi/G-3729-2013; Trenholme, John/M-4805-2016
OI Trenholme, John/0000-0003-3673-6653
NR 6
TC 0
Z9 0
U1 1
U2 2
PU SPIE-INT SOC OPTICAL ENGINEERING
PI BELLINGHAM
PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA
SN 0277-786X
BN 978-0-81948-823-7
J9 PROC SPIE
PY 2011
VL 8190
AR 81900W
DI 10.1117/12.899367
PG 7
WC Optics; Physics, Applied
SC Optics; Physics
GA BYH40
UT WOS:000298790800024
ER

PT S
AU Stolz, CJ
   Blaschke, H
   Jensen, L
   Madebach, H
   Ristau, D
AF Stolz, Christopher J.
   Blaschke, Holger
   Jensen, Lars
   Maedebach, Heinrich
   Ristau, Detlev
BE Exarhos, GJ
   Gruzdev, VE
   Menapace, JA
   Ristau, D
   Soileau, MJ
TI Excimer mirror thin film laser damage competition
SO LASER-INDUCED DAMAGE IN OPTICAL MATERIALS: 2011
SE Proceedings of SPIE
LA English
DT Proceedings Paper
CT 43rd Annual Laser Damage Symposium on Optical Materials for High Power
   Lasers
CY SEP 18-21, 2011
CL Natl Inst Stand & Technol, Boulder, CO
SP SPIE, Lawrence Livermore Natl Lab, Laser Zentrum Hannover, Spica Technol, Inc, Off Naval Res, Pacific NW Natl Lab, Univ Rochester, Lab Laser Energet
HO Natl Inst Stand & Technol
DE damage testing; mirror; thin film; multilayer; excimer laser; nanosecond
   pulse length; ISO21254-2
AB Excimer lasers are a critical technology for the $400 billion annual market of manufactured integrated circuits. Other uses of excimer lasers include medical applications such as laser eye surgery and micro-machining industrial applications. Ultraviolet laser mirrors are used for beam steering, therefore high reliability is desired for such commercial industrial applications. A laser damage competition of excimer mirror coatings creates the opportunity to survey private industry, governmental institutions, and university labs allowing a direct laser resistance comparison of samples tested under identical conditions. The major requirement of the submitted coatings was a minimum reflectance of 97% at 193 nm at normal incidence. The choice of coating materials, design, and deposition method were left to the participant. Damage testing was performed with a 193 nm excimer laser at a pulse length of 13 ns. A double blind test assured sample and submitter anonymity so only a summary of the deposition process, coating materials, layer count and spectral results are presented. In summary, a 70x difference was seen in the twelve submitted mirror samples, with the highest laser resistant sample being deposited by resistive heating and composed of three materials (LaF3, AlF3, & MgF2). Laser resistance was strongly affected by substrate cleaning, coating deposition method, and coating material selection whereas layer count had a minimal impact.
C1 [Stolz, Christopher J.] Lawrence Livermore Natl Lab, 7000 East Ave,L-491, Livermore, CA 94550 USA.
   [Blaschke, Holger] GENOPTIK Opt Syst GmbH, D-07745 Jena, Germany.
   [Jensen, Lars; Maedebach, Heinrich; Ristau, Detlev] Laser Zent, D-30419 Hannover, Germany.
RP Stolz, CJ (reprint author), Lawrence Livermore Natl Lab, 7000 East Ave,L-491, Livermore, CA 94550 USA.
NR 7
TC 2
Z9 2
U1 1
U2 1
PU SPIE-INT SOC OPTICAL ENGINEERING
PI BELLINGHAM
PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA
SN 0277-786X
BN 978-0-81948-823-7
J9 PROC SPIE
PY 2011
VL 8190
AR 819007
DI 10.1117/12.899187
PG 9
WC Optics; Physics, Applied
SC Optics; Physics
GA BYH40
UT WOS:000298790800006
ER

PT J
AU White, TL
   Calloway, TB
   Brigmon, RL
   Kurtis, KE
   Jayapalan, AR
AF White, Thomas L.
   Calloway, T. Bond
   Brigmon, Robin L.
   Kurtis, Kimberly E.
   Jayapalan, Amal R.
BE Wang, CC
TI Applications in Complex Systems
SO LASER SCANNING, THEORY AND APPLICATIONS
LA English
DT Article; Book Chapter
ID LASER-SCANNING MICROSCOPY; ALKALI-SILICA REACTION; CONFOCAL MICROSCOPY;
   CONCENTRATED SUSPENSIONS; RADIOACTIVE-WASTE; RHEOLOGY; FOAMS; PARTICLES;
   SLURRY; DISPERSIONS
C1 [White, Thomas L.; Calloway, T. Bond; Brigmon, Robin L.] Savannah River Natl Lab, Aiken, SC 29808 USA.
   [Kurtis, Kimberly E.; Jayapalan, Amal R.] Georgia Inst Technol, Atlanta, GA 30332 USA.
RP White, TL (reprint author), Savannah River Natl Lab, Aiken, SC 29808 USA.
NR 46
TC 0
Z9 0
U1 0
U2 0
PU INTECH EUROPE
PI RIJEKA
PA JANEZA TRDINE9, RIJEKA, 51000, CROATIA
BN 978-953-307-205-0
PY 2011
BP 345
EP 364
D2 10.5772/630
PG 20
WC Microscopy; Optics; Physics, Applied
SC Microscopy; Optics; Physics
GA BF0JF
UT WOS:000378912800019
ER

PT J
AU Whitney, JR
   Sarkar, S
   Zhang, JF
   Thao, D
   Young, T
   Manson, MK
   Campbell, TA
   Puretzky, AA
   Rouleau, CM
   More, KL
   Geohegan, DB
   Rylander, CG
   Dorn, HC
   Rylander, MN
AF Whitney, Jon R.
   Sarkar, Saugata
   Zhang, Jianfei
   Thao Do
   Young, Taylor
   Manson, Mary Kyle
   Campbell, Thomas A.
   Puretzky, Alex A.
   Rouleau, Christopher M.
   More, Karen L.
   Geohegan, David B.
   Rylander, Christopher G.
   Dorn, Harry C.
   Rylander, Marissa Nichole
TI Single Walled Carbon Nanohorns as Photothermal Cancer Agents
SO LASERS IN SURGERY AND MEDICINE
LA English
DT Article
DE cancer; carbon nanohorns; hyperthermia; laser; nanotechnology;
   photothermal
ID PULMONARY TOXICITY; NANOTUBES; LASER; NANOPARTICLES; DEPOSITION;
   ABLATION; THERAPY; GROWTH
AB Background: Nanoparticles have significant potential as selective photo-absorbing agents for laser based cancer treatment. This study investigates the use of single walled carbon nanohorns (SWNHs) as thermal enhancers when excited by near infrared (NIR) light for tumor cell destruction.
   Methods: Absorption spectra of SWNHs in deionized water at concentrations of 0, 0.01, 0.025, 0.05, 0.085, and 0.1 mg/ml were measured using a spectrophotometer for the wavelength range of 200-1,400 nm. Mass attenuation coefficients were calculated using spectrophotometer transmittance data. Cell culture media containing 0, 0.01, 0.085, and 0.333 mg/ml SWNHs was laser irradiated at 1,064 nm wavelength with an irradiance of 40 W/cm(2) for 0-5 minutes. Temperature elevations of these solutions during laser irradiation were measured with a thermocouple 8 mm away from the incident laser beam. Cell viability of murine kidney cancer cells(RENCA) was measured 24 hours following laser treatment with the previously mentioned laser parameters alone or with SWNHs. Cell viability as a function of radial position was determined qualitatively using trypan blue staining and bright field microscopy for samples exposed to heating durations of 2 and 6 minutes alone or with 0.085 mg/ml SWNHs. A Beckman Coulter Vi-Cell instrument quantified cell viability of samples treated with varying SWNH concentration (0, 0.01, 0.085, and 0.333 mg/ml) and heating durations of 0-6 minutes.
   Results: Spectrophotometer measurements indicated inclusion of SWNHs increased light absorption and attenuation across all wavelengths. Utilizing SWNHs with laser irradiation increased temperature elevation compared to laser heating alone. Greater absorption and higher temperature elevations were observed with increasing SWNH concentration. No inherent toxicity was observed with SWNH inclusion. A more rapid and substantial viability decline was observed over time in samples exposed to SWNHs with laser treatment compared with samples experiencing laser heating or SWNH treatment alone. Samples heated for 6 minutes with 0.085 mg/ml SWNHs demonstrated increasing viability as the radial distance from the incident laser beam increased.
   Conclusions: The significant increases in absorption, temperature elevation, and cell death with inclusion of SWNHs in laser therapy demonstrate the potential of their use as agents for enhancing photothermal tumor destruction. Lasers Surg. Med. 43:43-51, 2011. (C) 2011 Wiley-Liss, Inc.
C1 [Whitney, Jon R.; Sarkar, Saugata; Thao Do; Young, Taylor; Manson, Mary Kyle; Rylander, Christopher G.; Rylander, Marissa Nichole] Virginia Tech, Dept Mech Engn, Blacksburg, VA 24061 USA.
   [Whitney, Jon R.; Sarkar, Saugata; Thao Do; Young, Taylor; Manson, Mary Kyle; Rylander, Christopher G.; Rylander, Marissa Nichole] Virginia Tech, Sch Biomed Engn & Sci, Blacksburg, VA 24061 USA.
   [Zhang, Jianfei; Dorn, Harry C.] Virginia Tech, Dept Chem, Blacksburg, VA 24061 USA.
   [Campbell, Thomas A.] Virginia Tech, Inst Crit Technol & Appl Sci, Blacksburg, VA 24061 USA.
   [Puretzky, Alex A.; Rouleau, Christopher M.; More, Karen L.; Geohegan, David B.] Oak Ridge Natl Lab, Oak Ridge, TN 37830 USA.
RP Whitney, JR (reprint author), ICTAS 410 ICTAS, Stanger St,MC 0193, Blacksburg, VA 24061 USA.
EM jonwhit@vt.edu; mnr@vt.edu
RI Zhang, Jianfei/D-7749-2012; Rylander, Chris /F-2454-2014; Rylander,
   Marissa Nichole/F-2455-2014; Rouleau, Christopher/Q-2737-2015; More,
   Karren/A-8097-2016; Puretzky, Alexander/B-5567-2016; Geohegan,
   David/D-3599-2013
OI Rouleau, Christopher/0000-0002-5488-3537; More,
   Karren/0000-0001-5223-9097; Puretzky, Alexander/0000-0002-9996-4429;
   Geohegan, David/0000-0003-0273-3139
FU National Science Foundation [CBET 0731108, CBET 0955072]; Early CAREER
   Award [CBET 0955072]; National Institute of Health [1 R21 CA135230-01];
   Institute for Critical Technology and Applied (ICTAS, Virginia Tech)
   Science; Department of Energy, Basic Energy Sciences Division of
   Scientific User Facilities
FX Contract grant sponsor: National Science Foundation; Contract grant
   number: CBET 0731108; Contract grant sponsor: Early CAREER Award;
   Contract grant number: CBET 0955072; Contract grant sponsor: National
   Institute of Health; Contract grant number: 1 R21 CA135230-01; Contract
   grant sponsor: Institute for Critical Technology and Applied (ICTAS,
   Virginia Tech) Science Grant.; This research was funded by the following
   sources: National Science Foundation Grants CBET 0731108 and Early
   CAREER Award CBET 0955072, National Institute of Health Grant 1 R21
   CA135230-01, and an Institute for Critical Technology and Applied
   (ICTAS, Virginia Tech) Science Grant. User research was performed at the
   Center for Nanophase Materials Sciences (CNMS) at Oak Ridge National
   Laboratories and sponsored by the Department of Energy, Basic Energy
   Sciences Division of Scientific User Facilities.
NR 42
TC 44
Z9 45
U1 3
U2 35
PU WILEY-BLACKWELL
PI MALDEN
PA COMMERCE PLACE, 350 MAIN ST, MALDEN 02148, MA USA
SN 0196-8092
J9 LASER SURG MED
JI Lasers Surg. Med.
PD JAN
PY 2011
VL 43
IS 1
BP 43
EP 51
DI 10.1002/lsm.21025
PG 9
WC Dermatology; Surgery
SC Dermatology; Surgery
GA 709LU
UT WOS:000286440300007
PM 21254142
ER

PT S
AU Hemrick, JG
   Rodrigues-Schroer, A
   Colavito, D
   Smith, JD
AF Hemrick, James G.
   Rodrigues-Schroer, Angela
   Colavito, Dominick
   Smith, Jeffrey D.
BE Lindsay, SJ
TI IMPROVED FURNACE EFFICIENCY THROUGH THE USE OF REFRACTORY MATERIALS
SO LIGHT METALS 2011
SE Light Metals
LA English
DT Proceedings Paper
CT Symposium on Light Metals / TMS 140th Annual Meeting and Exhibition
CY FEB 27-MAR 03, 2011
CL San Diego, CA
SP TMS, TMS Aluminum Comm
DE Refractory; Furnace; Corrosion; Wear
AB This paper describes efforts performed at Oak Ridge National Laboratory (ORNL), in collaboration with industrial refractory manufacturers, refractory users, and academic institutions, to improve energy efficiency of U. S. industry through increased furnace efficiency brought about by the employment of novel refractory systems and techniques. Work in furnace applications related to aluminum, gasification, and lime are discussed. The energy savings strategies discussed are achieved through reduction of chemical reactions, elimination of mechanical degradation caused by the service environment, reduction of temperature limitations of materials, and elimination of costly installation and repair needs. Key results of several case studies resulting from a US Department of Energy (DOE) funded research program are discussed with emphasis on applicability of these results to high temperature furnace applications.
C1 [Hemrick, James G.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA.
RP Hemrick, JG (reprint author), Oak Ridge Natl Lab, 1 Bethel Valley Rd,Bldg 4515,MS 6069, Oak Ridge, TN 37831 USA.
NR 8
TC 0
Z9 0
U1 0
U2 1
PU JOHN WILEY & SONS
PI CHICHESTER
PA THE ATRIUM, SOUTHERN GATE, CHICHESTER, W SUSSEX PO  19 8SQ, ENGLAND
SN 0147-0809
BN 978-1-11802-935-0
J9 LIGHT MET
PY 2011
BP 1211
EP 1216
PG 6
WC Metallurgy & Metallurgical Engineering
SC Metallurgy & Metallurgical Engineering
GA BGX52
UT WOS:000324515400204
ER

PT B
AU Niklasson, AMN
AF Niklasson, Anders M. N.
BE Zalesny, R
   Papadopoulos, MG
   Mezey, PG
   Leszczynski, J
TI DENSITY MATRIX METHODS IN LINEAR SCALING ELECTRONIC STRUCTURE THEORY
SO LINEAR-SCALING TECHNIQUES IN COMPUTATIONAL CHEMISTRY AND PHYSICS:
   METHODS AND APPLICATIONS
SE Challenges and Advances in Computational Chemistry and Physics
LA English
DT Article; Book Chapter
DE Eigenvalue problem; Electronic structure theory; Density functional
   theory; Density matrix; Linear scaling
ID BINDING MOLECULAR-DYNAMICS; CONSISTENT-FIELD THEORY; TIGHT-BINDING;
   SYSTEM-SIZE; FUNCTIONAL THEORY; HARTREE-FOCK; SCHRODINGER-EQUATION;
   DIRECT OPTIMIZATION; PERTURBATION-THEORY; LOCALIZED ORBITALS
AB We review some recursive Fermi operator expansion techniques for the calculation of the density matrix and its response to perturbations in tight-binding, Hartree-Fock, or density functional theory, at zero or finite electronic temperatures. Thanks to the recursive formulation, the expansion order increases exponentially with the number of iterations and the computational cost scales only linearly with the system size for sufficiently large sparse matrix representations. The methods are illustrated using simple models that are suitable for small numerical experiments.
C1 [Niklasson, Anders M. N.] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA.
   [Niklasson, Anders M. N.] Royal Inst Technol, Dept Mat Sci & Engn, SE-10044 Stockholm, Sweden.
RP Niklasson, AMN (reprint author), Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA.
EM amn@lanl.gov
NR 137
TC 5
Z9 5
U1 0
U2 2
PU SPRINGER
PI DORDRECHT
PA PO BOX 17, 3300 AA DORDRECHT, NETHERLANDS
BN 978-90-481-2852-5
J9 CHALL ADV COMPUT CHE
PY 2011
VL 13
BP 439
EP 473
DI 10.1007/978-90-481-2853-2_16
D2 10.1007/978-90-481-2853-2
PG 35
WC Chemistry, Physical
SC Chemistry
GA BUR11
UT WOS:000290132200016
ER

PT B
AU Choi, D
   Wang, W
   Yang, ZG
AF Choi, Daiwon
   Wang, Wei
   Yang, Zhenguo
BE Yuan, X
   Liu, H
   Zhang, J
TI Material Challenges and Perspectives
SO LITHIUM-ION BATTERIES: ADVANCED MATERIALS AND TECHNOLOGIES
SE Green Chemistry and Chemical Engineering
LA English
DT Article; Book Chapter
ID LI-ION BATTERIES; RECHARGEABLE LITHIUM BATTERIES; LITHIATED
   VANADIUM-OXIDE; GRAPHITE-INTERCALATION COMPOUNDS; MULTIWALLED CARBON
   NANOTUBES; POSITIVE-ELECTRODE MATERIALS; ALLOYED SN-FE(-C) POWDERS;
   CONDUCTING GLASS-CERAMICS; STATIONARY ENERGY-STORAGE; SI NEGATIVE
   ELECTRODES
C1 [Choi, Daiwon; Wang, Wei; Yang, Zhenguo] Pacific NW Natl Lab, Richland, WA 99352 USA.
RP Choi, D (reprint author), Pacific NW Natl Lab, Richland, WA 99352 USA.
OI Choi, Daiwon/0000-0002-4779-742X
NR 211
TC 5
Z9 5
U1 0
U2 0
PU CRC PRESS-TAYLOR & FRANCIS GROUP
PI BOCA RATON
PA 6000 BROKEN SOUND PARKWAY NW, STE 300, BOCA RATON, FL 33487-2742 USA
BN 978-1-4398-4129-7; 978-1-4398-4128-0
J9 GREEN CHEM CHEM ENG
PY 2011
BP 1
EP 50
PG 50
WC Energy & Fuels; Engineering, Chemical
SC Energy & Fuels; Engineering
GA BD9EB
UT WOS:000364535100002
ER

PT B
AU Yuan, XX
   Liu, HS
   Zhang, JJ
AF Yuan, Xianxia
   Liu, Hansan
   Zhang, Jiujun
BE Yuan, X
   Liu, H
   Zhang, J
TI LITHIUM-ION BATTERIES Advanced Materials and Technologies Preface
SO LITHIUM-ION BATTERIES: ADVANCED MATERIALS AND TECHNOLOGIES
SE Green Chemistry and Chemical Engineering
LA English
DT Editorial Material; Book Chapter
C1 [Yuan, Xianxia] Shanghai Jiao Tong Univ, Dept Chem Engn, Shanghai 200030, Peoples R China.
   [Yuan, Xianxia] Shanghai Jiao Tong Univ, Shanghai 200030, Peoples R China.
   [Liu, Hansan] Oak Ridge Natl Lab, Oak Ridge, TN USA.
   [Liu, Hansan] US DOE, Washington, DC 20585 USA.
   [Liu, Hansan] Hong Kong Polytech Univ, Hong Kong, Hong Kong, Peoples R China.
   [Liu, Hansan] Natl Res Council Canada, Photoelectrocatalysis & Fuel Cell Electrocatalysi, Ottawa, ON, Canada.
   [Zhang, Jiujun] Natl Res Council Canada, Inst Fuel Cell Innovat, Ottawa, ON, Canada.
   [Zhang, Jiujun] Huazhong Normal Univ, Wuhan, Peoples R China.
   [Zhang, Jiujun] CALTECH, Pasadena, CA 91125 USA.
   [Zhang, Jiujun] York Univ, N York, ON M3J 1P3, Canada.
   [Zhang, Jiujun] Univ British Columbia, Vancouver, BC V5Z 1M9, Canada.
RP Yuan, XX (reprint author), Shanghai Jiao Tong Univ, Dept Chem Engn, Shanghai 200030, Peoples R China.
NR 0
TC 1
Z9 1
U1 0
U2 0
PU CRC PRESS-TAYLOR & FRANCIS GROUP
PI BOCA RATON
PA 6000 BROKEN SOUND PARKWAY NW, STE 300, BOCA RATON, FL 33487-2742 USA
BN 978-1-4398-4129-7; 978-1-4398-4128-0
J9 GREEN CHEM CHEM ENG
PY 2011
BP VII
EP VIII
PG 2
WC Energy & Fuels; Engineering, Chemical
SC Energy & Fuels; Engineering
GA BD9EB
UT WOS:000364535100001
ER

PT B
AU Santhanagopalan, S
   Zhang, ZM
AF Santhanagopalan, Shriram
   Zhang, Zhengming (John)
BE Yuan, X
   Liu, H
   Zhang, J
TI Separators for Lithium-Ion Batteries
SO LITHIUM-ION BATTERIES: ADVANCED MATERIALS AND TECHNOLOGIES
SE Green Chemistry and Chemical Engineering
LA English
DT Article; Book Chapter
ID NANOCOMPOSITE POLYMER ELECTROLYTES; RESEARCH-AND-DEVELOPMENT;
   MICROPOROUS MEMBRANE; MATHEMATICAL-MODEL; TIO2 NANOPARTICLES; SECONDARY
   BATTERY; GEL ELECTROLYTE; INSERTION CELL; SIMULATION; PERFORMANCE
C1 [Santhanagopalan, Shriram] Natl Renewable Energy Lab, Golden, CO 80401 USA.
   [Zhang, Zhengming (John)] Celgard LLC, Charlotte, NC USA.
RP Santhanagopalan, S (reprint author), Natl Renewable Energy Lab, Golden, CO 80401 USA.
NR 189
TC 2
Z9 2
U1 1
U2 1
PU CRC PRESS-TAYLOR & FRANCIS GROUP
PI BOCA RATON
PA 6000 BROKEN SOUND PARKWAY NW, STE 300, BOCA RATON, FL 33487-2742 USA
BN 978-1-4398-4129-7; 978-1-4398-4128-0
J9 GREEN CHEM CHEM ENG
PY 2011
BP 197
EP 251
PG 55
WC Energy & Fuels; Engineering, Chemical
SC Energy & Fuels; Engineering
GA BD9EB
UT WOS:000364535100006
ER

PT J
AU Fryer, CL
   New, KCB
AF Fryer, Chris L.
   New, Kimberly C. B.
TI Gravitational Waves from Gravitational Collapse
SO LIVING REVIEWS IN RELATIVITY
LA English
DT Review
ID GAMMA-RAY BURSTS; ROTATIONAL CORE COLLAPSE; SUPERMASSIVE BLACK-HOLES;
   ACCRETION-SHOCK INSTABILITY; BAR-MODE INSTABILITY; PROTO-NEUTRON STAR;
   MULTIDIMENSIONAL SUPERNOVA SIMULATIONS; NONAXISYMMETRIC DYNAMIC
   INSTABILITIES; APPROACHING SCHWARZSCHILD LIMIT; ARMED SPIRAL INSTABILITY
AB Gravitational-wave emission from stellar collapse has been studied for nearly four decades. Current state-of-the-art numerical investigations of collapse include those that use progenitors with more realistic angular momentum profiles, properly treat microphysics issues, account for general relativity, and examine non-axisymmetric effects in three dimensions. Such simulations predict that gravitational waves from various phenomena associated with gravitational collapse could be detectable with ground-based and space-based interferometric observatories. This review covers the entire range of stellar collapse sources of gravitational waves: from the accretion-induced collapse of a white dwarf through the collapse down to neutron stars or black holes of massive stars to the collapse of supermassive stars.
C1 [Fryer, Chris L.; New, Kimberly C. B.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA.
RP Fryer, CL (reprint author), Los Alamos Natl Lab, MS D409,CCS-2, Los Alamos, NM 87545 USA.
EM fryer@lanl.gov; knew@lanl.gov
FU National Nuclear Security Administration of the Department of Energy
   (DOE) at Los Alamos National Laboratory; LANL/LDRD program
FX It is a pleasure to thank John Blondin, Adam Burrows, Thierry Foglizzo,
   Scott Hughes, Kei Kotake, Paolo Mazzali, Ewald Muller, Ken'ichi Nomoto,
   Shangli Ou, Gabriel Rockefeller, and Stuart Shapiro for helpful
   conversations and/or permission to reprint figures/movies from their
   published works. This work was carried out in part under the auspices of
   the National Nuclear Security Administration of the Department of Energy
   (DOE) at Los Alamos National Laboratory and supported by a LANL/LDRD
   program.
NR 346
TC 53
Z9 52
U1 2
U2 3
PU SPRINGER INTERNATIONAL PUBLISHING AG
PI CHAM
PA GEWERBESTRASSE 11, CHAM, CH-6330, SWITZERLAND
SN 1433-8351
J9 LIVING REV RELATIV
JI Living Rev. Relativ.
PY 2011
VL 14
AR 1
DI 10.12942/lrr-2011-1
PG 93
WC Physics, Particles & Fields
SC Physics
GA 710PW
UT WOS:000286524700001
PM 28163617
ER

PT S
AU Wang, T
   Neville, J
   Gallagher, B
   Eliassi-Rad, T
AF Wang, Tao
   Neville, Jennifer
   Gallagher, Brian
   Eliassi-Rad, Tina
BE Gunopulos, D
   Hofmann, T
   Malerba, D
   Vazirgiannis, M
TI Correcting Bias in Statistical Tests for Network Classifier Evaluation
SO MACHINE LEARNING AND KNOWLEDGE DISCOVERY IN DATABASES, PT III
SE Lecture Notes in Artificial Intelligence
LA English
DT Proceedings Paper
CT European Conference on Machine Learning and Principles and Practice of
   Knowledge Discovery in Databases (ECML PKDD)
CY SEP 05-09, 2011
CL Athens, GREECE
SP Google, Pascal2 Network, Xerox, Yahoo Labs, COST-MOVE Act (Knowledge Discovery Movin, Objects), Rapid-I, FP7-MODAP Project (Mobil, Data Min, & Privacy), Athena RIC/Inst Management Informat Syst (IMIS), Hellen Artificial Intelligence Soc (EETN), Marathon Data Syst (MDS), Transinsight, Springer, SONY, UNESCO Privacy Chair, Univ Studi Bari Aldo Moro, Athens Univ Econ & Business, Dept Informat, Univ Ioannina, Dept Comp Sci, Natl & Kapodistrian Univ Athens, Univ Piraeus, Dept Informat, Univ Athens, Dept Informat & Telecommunicat, Google Inc, Univ degli Studi Bari Aldo Moro, Dipartimento Informatica
DE Social network analysis; Network classification
ID VARIANCE
AB It is difficult to directly apply conventional significance tests to compare the performance of network classification models because network data instances are not independent and identically distributed. Recent work [6] has shown that paired t-tests applied to overlapping network samples will result in unacceptably high levels (e. g., up to 50%) of Type I error (i.e., the tests lead to incorrect conclusions that models are different, when they are not). Thus, we need new strategies to accurately evaluate network classifiers. In this paper, we analyze the sources of bias (e. g. dependencies among network data instances) theoretically and propose analytical corrections to standard significance tests to reduce the Type I error rate to more acceptable levels, while maintaining reasonable levels of statistical power to detect true performance differences. We validate the effectiveness of the proposed corrections empirically on both synthetic and real networks.
C1 [Wang, Tao] Purdue Univ, Dept Comp Sci, W Lafayette, IN 47907 USA.
   [Neville, Jennifer] Purdue Univ, Dept Comp Sci & Stat, W Lafayette, IN USA.
   [Gallagher, Brian] Lawrence Livermore Natl Lab, Livermore, CA USA.
   [Eliassi-Rad, Tina] Rutgers State Univ, Dept Comp Sci, Piscataway, NJ USA.
RP Wang, T (reprint author), Purdue Univ, Dept Comp Sci, W Lafayette, IN 47907 USA.
FU NSF Science & Technology Center [CCF- 0939370]; NSF [SES- 0823313]; U.
   S. Department of Energy by Lawrence Livermore National Laboratory [DE-
   AC52- 07NA27344, LLNLCONF- 485754]
FX We thank Yao Zhu and S. V. N. Vishwanathan for helpful discussions. This
   research was supported by NSF Science & Technology Center grant CCF-
   0939370 and NSF under contract number SES- 0823313. This work was
   performed under the auspices of the U. S. Department of Energy by
   Lawrence Livermore National Laboratory under contract DE- AC52-
   07NA27344 ( LLNLCONF- 485754).
NR 8
TC 0
Z9 0
U1 0
U2 0
PU SPRINGER-VERLAG BERLIN
PI BERLIN
PA HEIDELBERGER PLATZ 3, D-14197 BERLIN, GERMANY
SN 0302-9743
BN 978-3-642-23808-6; 978-3-642-23807-9
J9 LECT NOTES ARTIF INT
PY 2011
VL 6913
BP 506
EP 521
PG 16
WC Computer Science, Artificial Intelligence; Computer Science, Information
   Systems; Computer Science, Theory & Methods
SC Computer Science
GA BEH14
UT WOS:000316556000033
ER

PT J
AU Rosten, E
   Loveland, R
AF Rosten, Edward
   Loveland, Rohan
TI Camera distortion self-calibration using the plumb-line constraint and
   minimal Hough entropy
SO MACHINE VISION AND APPLICATIONS
LA English
DT Article
DE Radial distortion; Camera distortion; Plumb-line constraint
ID MATHEMATICAL-THEORY; COMMUNICATION; CURVES
AB In this paper, we present a simple and robust method for self-correction of camera distortion using single images of scenes which contain straight lines. Since the most common distortion can be modelled as radial distortion, we illustrate the method using the Harris radial distortion model, but the method is applicable to any distortion model. The method is based on transforming the edgels of the distorted image to a 1-D angular Hough space, and optimizing the distortion correction parameters which minimize the entropy of the corresponding normalized histogram. Properly corrected imagery will have fewer curved lines, and therefore less spread in Hough space. Since the method does not rely on any image structure beyond the existence of edgels sharing some common orientations and does not use edge fitting, it is applicable to a wide variety of image types. For instance, it can be applied equally well to images of texture with weak but dominant orientations, or images with strong vanishing points. Finally, the method is performed on both synthetic and real data revealing that it is particularly robust to noise.
C1 [Rosten, Edward] Univ Cambridge, Dept Engn, Cambridge CB2 1PZ, England.
   [Rosten, Edward; Loveland, Rohan] Los Alamos Natl Lab, Los Alamos, NM USA.
   [Loveland, Rohan] Univ Oxford, Dept Engn Sci, Oxford OX1 3PJ, England.
RP Rosten, E (reprint author), Univ Cambridge, Dept Engn, Cambridge CB2 1PZ, England.
EM er258@cam.ac.uk; loveland@lanl.gov
NR 28
TC 17
Z9 18
U1 0
U2 8
PU SPRINGER
PI NEW YORK
PA 233 SPRING ST, NEW YORK, NY 10013 USA
SN 0932-8092
J9 MACH VISION APPL
JI Mach. Vis. Appl.
PD JAN
PY 2011
VL 22
IS 1
BP 77
EP 85
DI 10.1007/s00138-009-0196-9
PG 9
WC Computer Science, Artificial Intelligence; Computer Science,
   Cybernetics; Engineering, Electrical & Electronic
SC Computer Science; Engineering
GA 703JH
UT WOS:000285973700006
ER

PT J
AU Fox, EB
   Colon-Mercado, HR
AF Fox, Elise B.
   Colon-Mercado, Hector R.
BE Nakajima, H
TI Mass Transport Limitations in Proton Exchange Membrane Fuel Cells and
   Electrolyzers
SO MASS TRANSFER - ADVANCED ASPECTS
LA English
DT Article; Book Chapter
ID WATER ELECTROLYSIS; PEM ELECTROLYZER; CARBON-MONOXIDE; PERFORMANCE;
   HYDROGEN; FEED; TEMPERATURE; AMMONIA; OPERATION; CATALYSTS
C1 [Fox, Elise B.; Colon-Mercado, Hector R.] Savannah River Natl Lab, Aiken, SC 29808 USA.
RP Fox, EB (reprint author), Savannah River Natl Lab, Aiken, SC 29808 USA.
NR 31
TC 0
Z9 0
U1 0
U2 0
PU INTECH EUROPE
PI RIJEKA
PA JANEZA TRDINE9, RIJEKA, 51000, CROATIA
BN 978-953-307-636-2
PY 2011
BP 305
EP 318
D2 10.5772/1432
PG 14
WC Engineering, Chemical; Engineering, Mechanical
SC Engineering
GA BF9QX
UT WOS:000385803700014
ER

PT J
AU Baca, SG
   Speldrich, M
   Ellern, A
   Kogerler, P
AF Baca, Svetlana G.
   Speldrich, Manfred
   Ellern, Arkady
   Koegerler, Paul
TI {Fe6O2}-Based Assembly of a Tetradecanuclear Iron Nanocluster
SO MATERIALS
LA English
DT Article
DE Iron(III) carboxylates; Solvothermal synthesis; X-ray structure;
   Magnetic properties
ID SINGLE-MOLECULE MAGNET; GROUND-STATE SPINS; FE-III CLUSTER;
   CRYSTALLINE-STRUCTURE; IRON(III); COMPLEXES; TETRAHEDRON; BEHAVIOR;
   LIGANDS; WHEEL
AB The tetradecanuclear Fe-III pivalate nanocluster [Fe14O10(OH)(4)(Piv)(18)], comprising a new type of metal oxide framework, has been solvothermally synthesized from a hexanuclear iron pivalate precursor in dichlormethane/acetonitrile solution. Magnetic measurements indicate the presence of very strong antiferromagnetic interactions in the cluster core.
C1 [Baca, Svetlana G.; Speldrich, Manfred; Koegerler, Paul] Rhein Westfal TH Aachen, Inst Inorgan Chem, D-52074 Aachen, Germany.
   [Baca, Svetlana G.] Moldavian Acad Sci, Inst Chem, MD-2028 Kishinev, Moldova.
   [Ellern, Arkady; Koegerler, Paul] Iowa State Univ, Ames Lab, Ames, IA 50011 USA.
   [Koegerler, Paul] Forschungszentrum Julich, Inst Solid State Res, D-52425 Julich, Germany.
RP Kogerler, P (reprint author), Rhein Westfal TH Aachen, Inst Inorgan Chem, D-52074 Aachen, Germany.
EM sbaca_md@yahoo.com; manfred.speldrich@ac.rwth-aachen.de;
   ellern@iastate.edu; paul.koegerler@ac.rwth-aachen.de
RI Baca, Svetlana/J-9336-2012; Kogerler, Paul/H-5866-2013; Speldrich,
   Manfred/P-3615-2016
OI Baca, Svetlana/0000-0002-2121-2091; Kogerler, Paul/0000-0001-7831-3953;
   Speldrich, Manfred/0000-0002-8626-6410
FU German Federal Ministry of Education and Research [MDA 08/022]; Academy
   of Sciences of Moldova [09.820.05.10GF]; European Commision [252984]
FX Financial support was provided by the German Federal Ministry of
   Education and Research (Grant MDA 08/022) and the Academy of Sciences of
   Moldova (Grant No. 09.820.05.10GF). We thank the European Commision for
   a IIF Marie Curie Fellowship to S.G.B. (POLYMAG, contract no. 252984).
NR 30
TC 4
Z9 4
U1 2
U2 12
PU MDPI AG
PI BASEL
PA ST ALBAN-ANLAGE 66, CH-4052 BASEL, SWITZERLAND
SN 1996-1944
J9 MATERIALS
JI Materials
PD JAN
PY 2011
VL 4
IS 1
BP 300
EP 310
DI 10.3390/ma4010300
PG 11
WC Materials Science, Multidisciplinary
SC Materials Science
GA 864ME
UT WOS:000298243400018
ER

PT J
AU Wright, IG
   Dooley, RB
AF Wright, Ian G.
   Dooley, R. Barry
TI Morphologies of oxide growth and exfoliation in superheater and reheater
   tubing of steam boilers
SO MATERIALS AT HIGH TEMPERATURES
LA English
DT Article
DE steam oxidation; T22; T91; TP304H; TP347; scale exfoliation
ID HIGH-TEMPERATURE STEAM; AUSTENITIC STAINLESS-STEELS; OXIDATION;
   BEHAVIOR; ALLOYS
AB The intent of this paper is to present the current state of knowledge concerning the development of the oxide morphologies associated with scales grown in steam on alloys used in the superheater and reheater circuits of conventional fossil and heat recovery steam generator plants, and the influence of those morphologies on the scale exfoliation behaviour. Scale development is described for three classes of alloy: standard 1-9 wt%Cr ferritic steels, using T22 as an example; the ferritic-martensitic steel T91; and the 300-series austenitic steels, represented by TP304 and TP347, for which coarse- and fine-grained versions are examined. Detailed information on oxidation mechanisms is combined with extensive knowledge of alloy behaviour in boiler service in an effort to allow engineers and materials scientists to gain an understanding of similarities and differences, as well as to appreciate the likely contributions of major parameters that influence oxide growth and exfoliation behaviour.
C1 [Wright, Ian G.] Oak Ridge Natl Lab, Oak Ridge, TN USA.
EM eyegee2@comcast.net
FU US Department of Energy, Office of Fossil Energy (DOE-FE)
   [DE-AC05-00OR22725]; UT-Battelle, LLC; EPRI [EP-P18842/C9306]
FX The authors have collected and refined their understanding of the oxide
   morphologies that form on superheater and reheater tubing for over 30
   years. Along this path many people have contributed to the development
   of this latest understanding. We would like to acknowledge numerous
   colleagues who have provided many useful discussions, in particular,
   John Stringer of the Electric Power Research Institute (EPRI). For many
   years Steve Paterson of Intertek Aptech was involved in the collection
   of morphologies, and in recent times this effort has been continued by
   Wendy Weiss of Structural Integrity Associates. We also would like to
   express our gratitude to colleagues in the electric utility industry
   worldwide for supplying samples of tubing from service, and sharing
   information concerning experiences of scale exfoliation. Over the last
   10 years research in this area at the Oak Ridge National Laboratory
   (ORNL) was sponsored in part by the US Department of Energy, Office of
   Fossil Energy (DOE-FE), under Contract No. DE-AC05-00OR22725 with
   UT-Battelle, LLC. The efforts to develop a comprehensive model of scale
   exfoliation, to which reference is made in the paper, were led by Adrian
   Sabau at ORNL, and supported by EPRI (initially with guidance by RBD
   during his tenure at EPRI and latterly by John Shingledecker) under a
   Work for Others program (agreement No. EP-P18842/C9306 with DOE-FE).
   Thanks are due to colleagues at ORNL for their participation in these
   efforts: Mike Howell for conducting laboratory exposures; Hu Longmire
   for the development of metallographic techniques; Larry Walker for
   electron probe microanalysis skills; Dorothy Coffey for preparation of
   TEM samples; Jane Howe for SEM and TEM analyses; and to Bruce Pint and
   Peter Tortorelli for insightful and provoking discussions.
NR 34
TC 14
Z9 14
U1 4
U2 17
PU MANEY PUBLISHING
PI LEEDS
PA STE 1C, JOSEPHS WELL, HANOVER WALK, LEEDS LS3 1AB, W YORKS, ENGLAND
SN 0960-3409
EI 1878-6413
J9 MATER HIGH TEMP
JI Mater. High Temp.
PY 2011
VL 28
IS 1
BP 40
EP 57
DI 10.3184/096034011X12982937656387
PG 18
WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical
   Engineering
SC Materials Science; Metallurgy & Metallurgical Engineering
GA 751GZ
UT WOS:000289606800007
ER

PT J
AU Carroll, LJ
   Lloyd, WR
   Simpson, JA
   Wright, RN
AF Carroll, L. J.
   Lloyd, W. R.
   Simpson, J. A.
   Wright, R. N.
TI The influence of dynamic strain aging on fatigue and creep-fatigue
   characterization of nickel-base solid solution strengthened alloys
SO MATERIALS AT HIGH TEMPERATURES
LA English
DT Article
DE Alloy 617; Alloy 230; creep-fatigue; fatigue; dynamic strain aging;
   serrated yielding; overstraining; nickel alloy; strain-controlled
   testing
ID LOW-CYCLE FATIGUE; STAINLESS-STEEL; DEFORMATION; SUPERALLOY;
   TEMPERATURES; BEHAVIOR; REGIME
AB The nickel-base solid solution alloys, Alloy 617 and Alloy 230, have been observed to exhibit serrated yielding or dynamic strain aging (DSA) in a temperature/strain rate regime of interest for intermediate heat exchangers (IHX) of high temperature nuclear reactors. At 800 degrees C, these nickel-base alloys are prone to large serrated yielding events at relatively low strains. The presence of DSA introduces challenges in characterizing the creep-fatigue and low cycle fatigue behaviour. These challenges include inability to control the target strains as a result of DSA induced strain excursions and distorted hysteresis loops. Methods to eliminate or reduce the influence of DSA on creep-fatigue testing have been investigated, including varying the strain rate, stepping to the target strain, and adjusting servo-hydraulic tuning parameters. It has not been possible to eliminate the impact of serrated flow in the temperature range of interest for these alloys without compromising the desired test protocols.
C1 [Carroll, L. J.; Lloyd, W. R.; Simpson, J. A.; Wright, R. N.] Battelle Energy Alliance LLC, Idaho Falls, ID 83415 USA.
RP Carroll, LJ (reprint author), Battelle Energy Alliance LLC, 2525 N Fremont Ave,POB 1625, Idaho Falls, ID 83415 USA.
EM laura.carroll@inl.gov
FU U.S. Department of Energy, Office of Nuclear Energy, under DOE Idaho
   Operations Office [DE-AC07-05ID14517]; U.S. Department of Energy
   [DE-AC07-05ID14517]
FX Work supported by the U.S. Department of Energy, Office of Nuclear
   Energy, under DOE Idaho Operations Office Contract DE-AC07-05ID14517.;
   This manuscript has been authored by Battelle Energy Alliance, LLC.
   under Contract No. DE-AC07-05ID14517 with the U.S. Department of Energy.
   The United States Government retains and the publisher, by accepting the
   article for publication, acknowledges that the United States Government
   retains a non-exclusive, paid-up, irrevocable, world-wide license to
   publish or reproduce the published form of this manuscript, or allow
   others to do so, for the United States Government purposes.
NR 23
TC 2
Z9 2
U1 3
U2 21
PU SCIENCE REVIEWS 2000 LTD
PI ST ALBANS
PA PO BOX 314, ST ALBANS AL1 4ZG, HERTS, ENGLAND
SN 0960-3409
J9 MATER HIGH TEMP
JI Mater. High Temp.
PD JAN
PY 2011
VL 27
IS 4
BP 313
EP 323
DI 10.3184/096034010X12928497319949
PG 11
WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical
   Engineering
SC Materials Science; Metallurgy & Metallurgical Engineering
GA 752FS
UT WOS:000289676900005
ER

PT J
AU Swaminathan, S
   Ziebert, F
   Aranson, IS
   Karpeev, D
AF Swaminathan, S.
   Ziebert, F.
   Aranson, I. S.
   Karpeev, D.
TI Motor-Mediated Microtubule Self-Organization in Dilute and Semi-Dilute
   Filament Solutions
SO MATHEMATICAL MODELLING OF NATURAL PHENOMENA
LA English
DT Article
DE microtubule; molecular motor; stochastic; fokker-planck; mechanics;
   collision; kinetic; bifurcation; weakly nonlinear analysis; pattern
   formation; molecular dynamics; active temperature; multiplicative noise;
   brownian motion
ID MOLECULAR MOTORS; NETWORKS
AB We study molecular motor-induced microtubule self-organization in dilute and semi-dilute filament solutions. In the dilute case, we use a probabilistic model of microtubule interaction via molecular motors to investigate microtubule bundle dynamics. Microtubules are modeled as polar rods interacting through fully inelastic, binary collisions. Our model indicates that initially disordered systems of interacting rods exhibit an orientational instability resulting in spontaneous ordering. We study the existence and dynamic interaction of microtubule bundles analytically and numerically. Our results reveal a long term attraction and coalescing of bundles indicating a clear coarsening in the system; microtubule bundles concentrate into fewer orientations on a slow logarithmic time scale. In semi-dilute filament solutions, multiple motors can bind a filament to several others and, for a critical motor density, induce a transition to an ordered phase with a nonzero mean orientation. Motors attach to a pair of filaments and walk along the pair bringing them into closer alignment. We develop a spatially homogenous, mean-field theory that explicitly accounts for a force-dependent detachment rate of motors, which in turn affects the mean and the fluctuations of the net force acting on a filament. We show that the transition to the oriented state can be both continuous and discontinuous when the force-dependent detachment of motors is important.
C1 [Karpeev, D.] Argonne Natl Lab, Div Math & Comp Sci, Argonne, IL 60439 USA.
   [Swaminathan, S.; Aranson, I. S.] Northwestern Univ, Dept Engn Sci & Appl Math, Evanston, IL 60208 USA.
   [Swaminathan, S.; Ziebert, F.; Aranson, I. S.] Argonne Natl Lab, Div Mat Sci, Argonne, IL 60439 USA.
   [Ziebert, F.] ESPCI, CNRS, Lab Physicochim Theor, UMR 7083, F-75231 Paris, France.
RP Karpeev, D (reprint author), Argonne Natl Lab, Div Math & Comp Sci, 9700 S Cass Ave, Argonne, IL 60439 USA.
EM s-swaminathan@northwestern.edu
RI Aranson, Igor/I-4060-2013
FU U.S. Department of Energy, Office of Basic Energy Sciences, Division of
   Materials Science and Engineering [DE-AC02-06CH11357]; Northwestern
   University Nonequilibrium Research Center (NERC) [DE-SC0000989]; German
   Science Foundation (DFG)
FX The work of I.S.A. and S.S. was supported by the U.S. Department of
   Energy, Office of Basic Energy Sciences, Division of Materials Science
   and Engineering, under the Contract No. DE-AC02-06CH11357. This paper
   was revised and redrafted under the advisement of Monica Olvera De La
   Cruz with funding from the Northwestern University Nonequilibrium
   Research Center (NERC), Award No: DE-SC0000989. F.Z acknowledges funding
   by the German Science Foundation (DFG).
NR 45
TC 0
Z9 0
U1 1
U2 7
PU EDP SCIENCES S A
PI LES ULIS CEDEX A
PA 17, AVE DU HOGGAR, PA COURTABOEUF, BP 112, F-91944 LES ULIS CEDEX A,
   FRANCE
SN 0973-5348
J9 MATH MODEL NAT PHENO
JI Math. Model. Nat. Phenom.
PY 2011
VL 6
IS 1
BP 119
EP 137
DI 10.1051/mmnp/20116106
PG 19
WC Mathematical & Computational Biology; Mathematics, Interdisciplinary
   Applications; Multidisciplinary Sciences
SC Mathematical & Computational Biology; Mathematics; Science & Technology
   - Other Topics
GA 715LF
UT WOS:000286885300007
ER

PT J
AU Gill, JP
   Shaw, KM
   Rountree, BL
   Kehl, CE
   Chiel, HJ
AF Gill, J. P.
   Shaw, K. M.
   Rountree, B. L.
   Kehl, C. E.
   Chiel, H. J.
TI Simulating Kinetic Processes in Time and Space on a Lattice
SO MATHEMATICAL MODELLING OF NATURAL PHENOMENA
LA English
DT Article
DE education in biomathematics; lattice models; artificial chemistry;
   simulation; open-source; autopoiesis; origin of life; diffusion; Nernst
   potential; resting potential; Donnan equilibrium; chemical reactions;
   kinetics; Michaelis-Menten; enzyme kinetics; Lotka-Volterra;
   predator-prey model
ID ARTIFICIAL CHEMISTRY; DIFFUSION; CELLS; ANNIHILATION; MOTION; GRAPH
AB We have developed a chemical kinetics simulation that can be used as both an educational and research tool. The simulator is designed as an accessible, open-source project that can be run on a laptop with a student-friendly interface. The application can potentially be scaled to run in parallel for large simulations. The simulation has been successfully used in a classroom setting for teaching basic electrochemical properties. We have shown that this can be used for simulating fundamental molecular and chemical processes and even simplified models of predator-prey interactions. By giving the simulated entities spatial extent in the lattice, the particles do not interpenetrate, and clusters of particles can spatially exclude one another. Our simulation demonstrates that spatial inhomogeneity leads to different results than those that are obtained by using standard ordinary differential equation models, as previously reported.
C1 [Gill, J. P.; Shaw, K. M.; Kehl, C. E.; Chiel, H. J.] Case Western Reserve Univ, Dept Biol, Cleveland, OH 44106 USA.
   [Chiel, H. J.] Case Western Reserve Univ, Dept Neurosci, Cleveland, OH 44106 USA.
   [Chiel, H. J.] Case Western Reserve Univ, Dept Biomed Engn, Cleveland, OH 44106 USA.
   [Rountree, B. L.] Lawrence Livermore Natl Lab, Ctr Appl Sci Comp, Livermore, CA 94550 USA.
RP Gill, JP (reprint author), Case Western Reserve Univ, Dept Biol, Cleveland, OH 44106 USA.
EM jpg18@cwru.edu
FU Howard Hughes Medical Institute (HHMI) at Case Western Reserve
   University (CWRU); National Science Foundation (NSF) [DUE-0634612]
FX We are grateful to the Howard Hughes Medical Institute (HHMI) for
   providing support through the Summer Program in Undergraduate Research
   (SPUR) at Case Western Reserve University (CWRU) and to the National
   Science Foundation (NSF) for providing support through its
   Interdisciplinary Training for Undergraduates in Biological and
   Mathematical Sciences (UBM) program (DUE-0634612). We would also like to
   thank Dr. Robin Snyder for her advice and guidance.
NR 34
TC 1
Z9 1
U1 1
U2 5
PU EDP SCIENCES S A
PI LES ULIS CEDEX A
PA 17, AVE DU HOGGAR, PA COURTABOEUF, BP 112, F-91944 LES ULIS CEDEX A,
   FRANCE
SN 0973-5348
J9 MATH MODEL NAT PHENO
JI Math. Model. Nat. Phenom.
PY 2011
VL 6
IS 6
BP 159
EP 197
DI 10.1051/mmnp/20116609
PG 39
WC Mathematical & Computational Biology; Mathematics, Interdisciplinary
   Applications; Multidisciplinary Sciences
SC Mathematical & Computational Biology; Mathematics; Science & Technology
   - Other Topics
GA 853DY
UT WOS:000297407600009
ER

PT J
AU Aderem, A
   Adkins, JN
   Ansong, C
   Galagan, J
   Kaiser, S
   Korth, MJ
   Law, GL
   McDermott, JG
   Proll, SC
   Rosenberger, C
   Schoolnik, G
   Katze, MG
AF Aderem, Alan
   Adkins, Joshua N.
   Ansong, Charles
   Galagan, James
   Kaiser, Shari
   Korth, Marcus J.
   Law, G. Lynn
   McDermott, Jason G.
   Proll, Sean C.
   Rosenberger, Carrie
   Schoolnik, Gary
   Katze, Michael G.
TI A Systems Biology Approach to Infectious Disease Research: Innovating
   the Pathogen-Host Research Paradigm
SO MBIO
LA English
DT Article
AB The twentieth century was marked by extraordinary advances in our understanding of microbes and infectious disease, but pandemics remain, food and waterborne illnesses are frequent, multidrug-resistant microbes are on the rise, and the needed drugs and vaccines have not been developed. The scientific approaches of the past-including the intense focus on individual genes and proteins typical of molecular biology-have not been sufficient to address these challenges. The first decade of the twenty-first century has seen remarkable innovations in technology and computational methods. These new tools provide nearly comprehensive views of complex biological systems and can provide a correspondingly deeper understanding of pathogen-host interactions. To take full advantage of these innovations, the National Institute of Allergy and Infectious Diseases recently initiated the Systems Biology Program for Infectious Disease Research. As participants of the Systems Biology Program, we think that the time is at hand to redefine the pathogen-host research paradigm.
C1 [Korth, Marcus J.; Law, G. Lynn; Proll, Sean C.; Katze, Michael G.] Univ Washington, Sch Med, Dept Microbiol, Seattle, WA 98195 USA.
   [Aderem, Alan; Kaiser, Shari; Rosenberger, Carrie] Inst Syst Biol, Seattle, WA USA.
   [Adkins, Joshua N.; Ansong, Charles; McDermott, Jason G.] Pacific NW Natl Lab, Fundamental & Computat Sci Div, Richland, WA 99352 USA.
   [Galagan, James] Boston Univ, Dept Biomed Engn, Boston, MA 02215 USA.
   [Galagan, James] Inst MIT & Harvard, Cambridge, MA USA.
   [Galagan, James] Boston Univ, Natl Emerging Infect Dis Lab, Boston, MA 02215 USA.
   [Schoolnik, Gary] Stanford Univ, Sch Med, Dept Microbiol & Immunol, Stanford, CA 94305 USA.
   [Katze, Michael G.] Univ Washington, Washington Natl Primate Res Ctr, Seattle, WA 98195 USA.
RP Katze, MG (reprint author), Univ Washington, Sch Med, Dept Microbiol, Seattle, WA 98195 USA.
EM honey@uw.edu
RI Adkins, Joshua/B-9881-2013; 
OI Adkins, Joshua/0000-0003-0399-0700; Galagan, James/0000-0003-0542-3291
FU National Institute of Allergy and Infectious Diseases, National
   Institutes of Health, Department of Health and Human Services
   [HHSN272200800058C, HHSN27220080059C, HHSN272200800060C, Y1-A1-8401]
FX This project has been funded with federal funds from the National
   Institute of Allergy and Infectious Diseases, National Institutes of
   Health, Department of Health and Human Services under contract no.
   HHSN272200800058C, HHSN27220080059C, and HHSN272200800060C and
   interagency agreement Y1-A1-8401.
NR 8
TC 27
Z9 28
U1 2
U2 10
PU AMER SOC MICROBIOLOGY
PI WASHINGTON
PA 1752 N ST NW, WASHINGTON, DC 20036-2904 USA
SN 2150-7511
J9 MBIO
JI mBio
PD JAN-FEB
PY 2011
VL 2
IS 1
AR e00325-10
DI 10.1128/mBio.00325-10
PG 4
WC Microbiology
SC Microbiology
GA 734XK
UT WOS:000288375400014
PM 21285433
ER

PT S
AU Tannenbaum, JM
   Lee, K
   Kang, BSJ
   Alvin, MA
AF Tannenbaum, J. M.
   Lee, K.
   Kang, B. S-J
   Alvin, M. A.
BE Singh, D
   Salem, J
   Widjaja, S
TI AN INDENTATION BASED NON-DESTRUCTIVE EVALUATION TECHNIQUE FOR THERMAL
   BARRIER COATING SPALLATION PREDICTION
SO MECHANICAL PROPERTIES AND PERFORMANCE OF ENGINEERING CERAMICS AND
   COMPOSITES VI
SE Ceramic Engineering and Science Proceedings
LA English
DT Proceedings Paper
CT Mechanical Behavior and Performance of Ceramics and Composites Symposium
   / 35th International Conf and Exposition on Advanced Ceramics and
   Composites
CY JAN 23-28, 2011
CL Daytona Beach, FL
SP Amer Ceram Soc, Engn Ceram Div
AB A load-based micro-indentation method for NDE of TBCs exposed to thermal loads has been developed. TBC thermal cyclic exposure tests were performed where after a defined thermal cycling period, surface stiffness response was measured to assess damage accumulation and identify macroscopic debonding failure sites. Microstructural analyses were conducted correlating YSZ adherence to TGO/BC and evidence of internal crack formations with the measured surface stiffness responses. Finite element analyses indicate that high YSZ/BC interfacial rumpling leads to the development of both in-plane and out-of-plane residual stresses upon cooling. Additional rumpling of this interface as a result of non-uniform oxide growth leads to enhanced residual stresses. Average stress levels within the TBC have been found to decrease with accumulated thermal exposure, yet the variance of these values was found to increase primarily due to enhanced residual stress variation across the coupon which can be identified by our micro-indentation technique. As a result, areas producing relative increases in surface stiffness response enable early detection of initial TBC spallation locations. In addition, finite element analyses of YSZ/TGO/BC interfacial stresses generated upon cooling provide an explanation for the experimentally observed micro-cracking and failure patterns.
C1 [Tannenbaum, J. M.; Lee, K.; Kang, B. S-J] W Virginia Univ, Morgantown, WV 26506 USA.
   [Alvin, M. A.] Natl Energy Technol Lab, Dept Energy Pittsburgh, Pittsburgh, PA 26505 USA.
RP Tannenbaum, JM (reprint author), W Virginia Univ, Morgantown, WV 26506 USA.
FU U.S. Department of Energy, National Energy Technology Laboratory under
   RES [DE-FE0004000]
FX This research is supported by U.S. Department of Energy, National Energy
   Technology Laboratory under RES Contract DE-FE0004000. The support of
   Richard Dennis, NETL Turbine Technology Manager, is much appreciated.
NR 23
TC 0
Z9 0
U1 0
U2 5
PU AMER CERAMIC SOC
PI WESTERVILLE
PA 735 CERAMIC PLACE, WESTERVILLE, OH 43081-8720 USA
SN 0196-6219
BN 978-1-118-05987-6; 978-1-118-09535-5
J9 CERAM ENG SCI PROC
PY 2011
VL 32
IS 2
BP 135
EP 150
PG 16
WC Materials Science, Ceramics
SC Materials Science
GA BEE94
UT WOS:000316347000013
ER

PT S
AU Iqbal, SS
   Dinwiddie, R
   Porter, W
   Lance, M
   Filip, P
AF Iqbal, Sardar S.
   Dinwiddie, Ralph
   Porter, Wallace
   Lance, Michael
   Filip, Peter
BE Singh, D
   Salem, J
   Widjaja, S
TI EFFECT OF HEAT TREATMENT ON THERMAL PROPERTIES OF PITCH-BASED CARBON
   FIBER AND PAN-BASED CARBON FIBER CARBON-CARBON COMPOSITES
SO MECHANICAL PROPERTIES AND PERFORMANCE OF ENGINEERING CERAMICS AND
   COMPOSITES VI
SE Ceramic Engineering and Science Proceedings
LA English
DT Proceedings Paper
CT Mechanical Behavior and Performance of Ceramics and Composites Symposium
   / 35th International Conf and Exposition on Advanced Ceramics and
   Composites
CY JAN 23-28, 2011
CL Daytona Beach, FL
SP Amer Ceram Soc, Engn Ceram Div
AB Thermal properties of two directional (2D) pitch-based carbon fiber with charred resin and three directional (3D) PAN-based carbon fiber with CVI carbon matrix C/C composite were investigated for non-heat treated (NHT) and heat treated (HT) materials through the thickness (z-direction). Heat treatment was performed at 1800, 2100 and 2400 degrees C for 1-hr in inert argon atmosphere. Thermal diffusivity, heat capacity and bulk density were measured to calculate thermal conductivity. Thermal diffusivity and conductivity was the highest for 3D C/C heat treated at maximum temperature with non-heat treated one exhibiting the lowest thermal conductivity. Similarly, 2D C/C heat treated at maximum temperature exhibited the highest thermal diffusivity and thermal conductivity. Polarized light microscopy (PLM) images of HT C/C show a progressive improvement in microstructure when compared to NHT C/C. However, HT 2D and 3D C/C composites exhibited extensive shrinkage of charred resin and CVI carbon matrix, respectively, from fibers resulting in intra and inter-bundles cracking when compared to NHT one. Raman spectroscopy and XRD results of NHT and HT C/C indicated increased ordering of structure. A progressive improvement in thermal properties was observed with increased heat treatment temperatures.
C1 [Iqbal, Sardar S.; Filip, Peter] Southern Illinois Univ, Ctr Adv Frict Studies Mech Engg & Energy Proc, Carbondale, IL 62901 USA.
   [Dinwiddie, Ralph; Porter, Wallace; Lance, Michael] Oak Ridge Natl Lab, Oak Ridge, TN USA.
RP Iqbal, SS (reprint author), Southern Illinois Univ, Ctr Adv Frict Studies Mech Engg & Energy Proc, Carbondale, IL 62901 USA.
EM sarwatiq@yahoo.com
FU National Science Foundation [EEC 3369523372]; State of Illinois and a
   consortium of 12 industrial partners of the Center for Advanced Friction
   Studies; Southern Illinois University at Carbondale
FX This research was sponsored by the National Science Foundation ( Grant
   EEC 3369523372), State of Illinois and a consortium of 12 industrial
   partners of the Center for Advanced Friction Studies, Southern Illinois
   University at Carbondale
NR 23
TC 3
Z9 3
U1 1
U2 3
PU AMER CERAMIC SOC
PI WESTERVILLE
PA 735 CERAMIC PLACE, WESTERVILLE, OH 43081-8720 USA
SN 0196-6219
BN 978-1-118-05987-6; 978-1-118-09535-5
J9 CERAM ENG SCI PROC
PY 2011
VL 32
IS 2
BP 245
EP 254
PG 10
WC Materials Science, Ceramics
SC Materials Science
GA BEE94
UT WOS:000316347000024
ER

PT J
AU Matzen, LE
   Taylor, EG
   Benjamin, AS
AF Matzen, Laura E.
   Taylor, Eric G.
   Benjamin, Aaron S.
TI Contributions of familiarity and recollection rejection to recognition:
   Evidence from the time course of false recognition for semantic and
   conjunction lures
SO MEMORY
LA English
DT Article
DE Recognition; Familiarity; Reminding; Recollection rejection; Conjunction
   lures; Semantic lures; Multinomial process modelling
ID DISTRACTOR PLAUSIBILITY; REMEMBER/KNOW JUDGMENTS; FREQUENCY JUDGMENTS;
   NOUN PAIRS; MEMORY; RECALL; ERRORS; SENTENCES; WORDS; REPETITION
AB It has been suggested that both familiarity and recollection contribute to the recognition decision process. In this paper we leverage the form of false alarm rate functions-in which false alarm rates describe an inverted U-shaped function as the time between study and test increases-to assess how these processes support retention of semantic and surface form information from previously studied words. We directly compare the maxima of these functions for lures that are semantically related and lures that are related by surface form to previously studied material. This analysis reveals a more rapid loss of access to surface form than to semantic information. To separate the contributions of item familiarity and reminding-induced recollection rejection to this effect, we use a simple multinomial process model; this analysis reveals that this loss of access reflects both a more rapid loss of familiarity and lower rates of recollection for surface form information.
C1 [Matzen, Laura E.] Sandia Natl Labs, Albuquerque, NM 87185 USA.
   [Taylor, Eric G.; Benjamin, Aaron S.] Univ Illinois, Urbana, IL 61801 USA.
RP Matzen, LE (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA.
EM lematze@sandia.gov
FU NIA NIH HHS [R01 AG026263, R01 AG026263-05]
NR 67
TC 7
Z9 8
U1 4
U2 10
PU PSYCHOLOGY PRESS
PI HOVE
PA 27 CHURCH RD, HOVE BN3 2FA, EAST SUSSEX, ENGLAND
SN 0965-8211
J9 MEMORY
JI Memory
PY 2011
VL 19
IS 1
BP 1
EP 16
DI 10.1080/09658211.2010.530271
PG 16
WC Psychology, Experimental
SC Psychology
GA 722CG
UT WOS:000287407400001
PM 21240745
ER

PT S
AU Poyneer, LA
   Bauman, B
   Cornelissen, S
   Isaacs, J
   Jones, S
   Macintosh, BA
   Palmer, DW
AF Poyneer, Lisa A.
   Bauman, Brian
   Cornelissen, Steven
   Isaacs, Joshua
   Jones, Steven
   Macintosh, Bruce A.
   Palmer, David W.
BE Olivier, SS
   Bifano, TG
   Kubby, JA
TI The use of a high-order MEMS deformable mirror in the Gemini Planet
   Imager
SO MEMS ADAPTIVE OPTICS V
SE Proceedings of SPIE
LA English
DT Proceedings Paper
CT Conference on MEMS Adaptive Optics V
CY JAN 25-27, 2011
CL San Francisco, CA
SP SPIE, ALPAO, Boston Micromachines Corp, IRIS AO, Inc
DE Adaptive Optics; MEMS deformable mirror; Gemini Planet Imager; wavefront
   control
ID WAVE-FRONT CONTROL; EXTREME ADAPTIVE OPTICS; OPEN-LOOP CONTROL
AB We briefly review the development history of the Gemini Planet Imager's 4K Boston Micromachines MEMS deformable mirror. We discuss essential calibration steps and algorithms to control the MEMS with nanometer precision, including voltage-phase calibration and influence function characterization. We discuss the integration of the MEMS into GPI's Adaptive Optics system at Lawrence Livermore and present experimental results of 1.5 kHz closed-loop control. We detail mitigation strategies in the coronagraph to reduce the impact of abnormal actuators on final image contrast.
C1 [Poyneer, Lisa A.; Bauman, Brian; Isaacs, Joshua; Jones, Steven; Macintosh, Bruce A.; Palmer, David W.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA.
RP Poyneer, LA (reprint author), Lawrence Livermore Natl Lab, 7000 East Ave, Livermore, CA 94550 USA.
EM poyneer1@llnl.gov
NR 25
TC 4
Z9 4
U1 0
U2 0
PU SPIE-INT SOC OPTICAL ENGINEERING
PI BELLINGHAM
PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA
SN 0277-786X
BN 978-0-8194-8468-0
J9 PROC SPIE
PY 2011
VL 7931
AR 793104
DI 10.1117/12.876496
PG 13
WC Nanoscience & Nanotechnology; Optics
SC Science & Technology - Other Topics; Optics
GA BYC93
UT WOS:000298045000003
ER

PT J
AU Chen, XW
   Alonso, AP
   Allen, DK
   Reed, JL
   Shachar-Hill, Y
AF Chen, Xuewen
   Alonso, Ana P.
   Allen, Doug K.
   Reed, Jennifer L.
   Shachar-Hill, Yair
TI Synergy between C-13-metabolic flux analysis and flux balance analysis
   for understanding metabolic adaption to anaerobiosis in E. coli
SO METABOLIC ENGINEERING
LA English
DT Article
DE E. coli; Metabolic flux analysis; Flux balance analysis; Maintenance ATP
   utilization; Formate hydrogen lyase; Incomplete TCA cycle
ID BIDIRECTIONAL REACTION STEPS; ESCHERICHIA-COLI; MASS-SPECTROMETRY;
   BIOCHEMICAL NETWORKS; HYDROGEN-PRODUCTION; MODELS; EVOLUTION; STRAINS;
   GROWTH; MICROORGANISMS
AB Genome-based Flux Balance Analysis (FBA) and steady-state isotopic-labeling-based Metabolic Flux Analysis (MFA) are complimentary approaches to predicting and measuring the operation and regulation of metabolic networks. Here, genome-derived models of Escherichia coli (E. coli) metabolism were used for FBA and C-13-MFA analyses of aerobic and anaerobic growths of wild-type E. coli (K-12 MG1655) cells. Validated MFA flux maps reveal that the fraction of maintenance ATP consumption in total ATP production is about 14% higher under anaerobic (51.1%) than aerobic conditions (37.2%). FBA revealed that an increased ATP utilization is consumed by ATP synthase to secrete protons from fermentation. The TCA cycle is shown to be in complete in aerobically growing cells and submaximal grow this due to limited oxidative phosphorylation. An FBA was successful in predicting product secretion rates in aerobic culture if both glucose and oxygen up take measurement were constrained, but the most-frequently predicted values of internal fluxes yielded from sampling the feasible space differ substantially from MFA-derived fluxes. (C) 2010 Elsevier Inc. All rights reserved.
C1 [Chen, Xuewen; Alonso, Ana P.; Shachar-Hill, Yair] Michigan State Univ, Dept Plant Biol, Great Lakes Bioenergy Res Ctr, E Lansing, MI 48824 USA.
   [Allen, Doug K.] USDA ARS, Plant Genet Res Unit, Donald Danforth Plant Sci Ctr, St Louis, MO 63132 USA.
   [Reed, Jennifer L.] Univ Wisconsin, Chem & Biol Engn Dept, Madison, WI 53706 USA.
   [Reed, Jennifer L.] Univ Wisconsin, Great Lakes Bioenergy Res Ctr, Madison, WI 53706 USA.
RP Chen, XW (reprint author), Michigan State Univ, Dept Plant Biol, Great Lakes Bioenergy Res Ctr, E Lansing, MI 48824 USA.
EM xwchen@msu.edu
RI Reed, Jennifer/E-5137-2011; Shachar-Hill, Yair/B-6165-2013; Allen,
   Doug/M-2836-2013
OI Shachar-Hill, Yair/0000-0001-8793-5084; Allen, Doug/0000-0001-8599-8946
FU DOE Great Lakes Bioenergy Research Center; Michigan State University
FX The authors would like to thank Dr. Daniel Holmes (MSU Max T Rogers NMR
   Facility), Mrs. Beverly Chamberlin (MSU Mass Spectrometry Facility) and
   Dr. Randy Beaudry (Postharvest Biology and Technology Lab, MSU, IRGA/L2
   paramagnetic analysis) for an expert help with instrumental analyses. We
   are also grateful to Dr. Hart Poskar for writing software (ClusterFLUX)
   used in MFA computations, and Inga Krassovskaya, Dr. Chunjie Tian, Dr.
   Igor Libourel and Dr. Rahul Deshpande for valuable discussions. This
   work was supported by the DOE Great Lakes Bioenergy Research Center and
   by the Michigan State University.
NR 77
TC 59
Z9 60
U1 1
U2 42
PU ACADEMIC PRESS INC ELSEVIER SCIENCE
PI SAN DIEGO
PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA
SN 1096-7176
EI 1096-7184
J9 METAB ENG
JI Metab. Eng.
PD JAN
PY 2011
VL 13
IS 1
BP 38
EP 48
DI 10.1016/j.ymben.2010.11.004
PG 11
WC Biotechnology & Applied Microbiology
SC Biotechnology & Applied Microbiology
GA 699GE
UT WOS:000285651100005
PM 21129495
ER

PT J
AU Alonso, AP
   Val, DL
   Shachar-Hill, Y
AF Alonso, Ana P.
   Val, Dale L.
   Shachar-Hill, Yair
TI Central metabolic fluxes in the endosperm of developing maize seeds and
   their implications for metabolic engineering
SO METABOLIC ENGINEERING
LA English
DT Article
DE Zea mays; Metabolic flux analysis; Carbon conversion efficiency;
   Endosperm assimilates; Futile cycling; Metabolic engineering
ID BIDIRECTIONAL REACTION STEPS; NUCLEAR-MAGNETIC-RESONANCE; ZEA-MAYS-L;
   CENTRAL CARBOHYDRATE-METABOLISM; ADP-GLUCOSE PYROPHOSPHORYLASE;
   AMINO-ACID-METABOLISM; LABELING EXPERIMENTS; LIPID-ACCUMULATION;
   ROOT-TIPS; INTERMEDIARY METABOLISM
AB C-14 labeling experiments performed with kernel cultures showed that developing maize endosperm is more efficient than other non-photosynthetic tissues such as sunflower and maize embryo sat converting maternally supplied substrates in to biomass. To characterize the metabolic fluxes in endosperm, maize kernels were labeled to isotopic steady state using C-13-labeled glucose. The resultant labeling in free metabolites and biomass was analyzed by NMR and GC-MS. After taking in to account the labeling of substrates supplied by the metabolically active cob, the fluxes through central metabolism were quantified by computer-aided modeling. The flux map indicates that 51-69% of the ATP produced is used for biomass synthesis and up to 47% is expended in substrate cycling. These findings point to potential engineering targets for improving yield and increasing oil contents by, respectively, reducing substrate cycling and increasing the commitment of plastidic carbon in to fatty acid synthesis at the level of pyruvate kinase. (C) 2010 Elsevier Inc. All rights reserved.
C1 [Alonso, Ana P.; Shachar-Hill, Yair] Michigan State Univ, Dept Plant Biol, E Lansing, MI 48824 USA.
   [Alonso, Ana P.; Shachar-Hill, Yair] Great Lakes Bioenergy Res Ctr, E Lansing, MI 48824 USA.
   [Val, Dale L.] Monsanto Co, Davis, CA 95616 USA.
RP Alonso, AP (reprint author), Ohio State Univ, Dept Mol Genet, 484 W 12Th Ave, Columbus, OH 43210 USA.
EM alonso.19@osu.edu
RI Shachar-Hill, Yair/B-6165-2013
OI Shachar-Hill, Yair/0000-0001-8793-5084
FU Renessen LLC; Great Lakes Bioenergy Research Center (DOE BER Office of
   Science) [DE-FC02-07ER64494]
FX This research was supported by Renessen LLC and partially by the Great
   Lakes Bioenergy Research Center (DOE BER Office of Science
   DE-FC02-07ER64494).
NR 71
TC 54
Z9 54
U1 1
U2 49
PU ACADEMIC PRESS INC ELSEVIER SCIENCE
PI SAN DIEGO
PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA
SN 1096-7176
J9 METAB ENG
JI Metab. Eng.
PD JAN
PY 2011
VL 13
IS 1
BP 96
EP 107
DI 10.1016/j.ymben.2010.10.002
PG 12
WC Biotechnology & Applied Microbiology
SC Biotechnology & Applied Microbiology
GA 699GE
UT WOS:000285651100011
PM 20969971
ER

PT S
AU Isaac, G
AF Isaac, Giorgis
BE Metz, TO
TI Electrospray Ionization Tandem Mass Spectrometry (ESI-MS/MS)-Based
   Shotgun Lipidomics
SO METABOLIC PROFILING: METHODS AND PROTOCOLS
SE Methods in Molecular Biology
LA English
DT Article; Book Chapter
DE Electrospray; lipids; mass spectrometry; neutral loss; precursor scan;
   shotgun lipidomics; tandem mass spectrometry
ID QUANTITATIVE-ANALYSIS; BIOLOGICAL SAMPLES; HIGH-THROUGHPUT; SULFATIDE;
   LIPIDS
AB In the past decade, many new strategies for mass spectrometry (MS)-based analyses of lipids have been developed. Lipidomics is one of the most promising research fields to emerge as a result of these advances in MS. Currently, mass spectrometric analysis of lipids involves two complementary approaches: direct infusion (shotgun lipidomics) and liquid chromatography coupled to MS. In this chapter, I will demonstrate the approach of shotgun lipidomics using electrospray ionization tandem MS for the analysis of lipid molecular species directly from crude biological extracts of tissue or fluids.
C1 [Isaac, Giorgis] Pacific NW Natl Lab, Richland, WA 99352 USA.
   [Isaac, Giorgis] Water Corp, Mulford, MA USA.
RP Isaac, G (reprint author), Pacific NW Natl Lab, Richland, WA 99352 USA.
FU NIDDK NIH HHS [DK071283]
NR 18
TC 4
Z9 7
U1 1
U2 4
PU HUMANA PRESS INC
PI TOTOWA
PA 999 RIVERVIEW DR, STE 208, TOTOWA, NJ 07512-1165 USA
SN 1064-3745
BN 978-1-61737-984-0
J9 METHODS MOL BIOL
JI Methods Mol. Biol.
PY 2011
VL 708
BP 259
EP 275
DI 10.1007/978-1-61737-985-7_16
D2 10.1007/978-1-61737-985-7
PG 17
WC Biochemical Research Methods; Biochemistry & Molecular Biology
SC Biochemistry & Molecular Biology
GA BTC97
UT WOS:000286532100017
PM 21207296
ER

PT S
AU Hu, JZ
AF Hu, Jian Zhi
BE Metz, TO
TI Slow Magic Angle Sample Spinning: A Non- or Minimally Invasive Method
   for High-Resolution H-1 Nuclear Magnetic Resonance (NMR) Metabolic
   Profiling
SO METABOLIC PROFILING: METHODS AND PROTOCOLS
SE Methods in Molecular Biology
LA English
DT Article; Book Chapter
DE High-resolution H-1-NMR metabolomics; tissues; organs; live animals;
   slow magic angle spinning; magic angle turning; magnetic susceptibility;
   line broadening; molecular diffusion
ID H-1-NMR SPECTROSCOPY; RAT-LIVER; IN-VIVO; MAS NMR; TISSUES; DIFFUSION;
   RELAXATION; CONTRAST; GRADIENT; SYSTEMS
AB High-resolution H-1 magic angle spinning nuclear magnetic resonance (NMR), using a sample spinning rate of several kilohertz or more (i.e., high-resolution magic angle spinning (hr-MAS)), is a well-established method for metabolic profiling in intact tissues without the need for sample extraction. The only shortcoming with hr-MAS is that it is invasive and is thus unusable for non-destructive detections. Recently, a method called slow MAS, using the concept of two-dimensional NMR spectroscopy, has emerged as an alternative method for non- or minimally invasive metabolomics in intact tissues, including live animals, due to the slow or ultra-slow sample spinning used. Although slow MAS is a powerful method, its applications are hindered by experimental challenges. Correctly designing the experiment and choosing the appropriate slow MAS method both require a fundamental understanding of the operation principles, in particular the details of line narrowing due to the presence of molecular diffusion. However, these fundamental principles have not yet been fully disclosed in previous publications. The goal of this chapter is to provide an in-depth evaluation of the principles associated with slow MAS techniques by emphasizing the challenges associated with a phantom sample consisting of glass beads and H2O, where an unusually large magnetic susceptibility field gradient is obtained.
C1 Pacific NW Natl Lab, Richland, WA 99352 USA.
RP Hu, JZ (reprint author), Pacific NW Natl Lab, Richland, WA 99352 USA.
FU NCRR NIH HHS [1R21RR025785-01]
NR 39
TC 2
Z9 2
U1 0
U2 4
PU HUMANA PRESS INC
PI TOTOWA
PA 999 RIVERVIEW DR, STE 208, TOTOWA, NJ 07512-1165 USA
SN 1064-3745
BN 978-1-61737-984-0
J9 METHODS MOL BIOL
JI Methods Mol. Biol.
PY 2011
VL 708
BP 335
EP 364
DI 10.1007/978-1-61737-985-7_20
D2 10.1007/978-1-61737-985-7
PG 30
WC Biochemical Research Methods; Biochemistry & Molecular Biology
SC Biochemistry & Molecular Biology
GA BTC97
UT WOS:000286532100021
PM 21207300
ER

PT J
AU Simos, N
AF Simos, Nicholas
BE Cuppoletti, J
TI Composite Materials under Extreme Radiation and Temperature Environments
   of the Next Generation Nuclear Reactors
SO METAL, CERAMIC AND POLYMERIC COMPOSITES FOR VARIOUS USES
LA English
DT Article; Book Chapter
ID CARBON-CARBON COMPOSITE; NEUTRON-IRRADIATION; BEHAVIOR; FUSION; DAMAGE;
   GRAPHITE; TARGET; BEAMS
C1 [Simos, Nicholas] Brookhaven Natl Lab, Upton, NY 11973 USA.
RP Simos, N (reprint author), Brookhaven Natl Lab, Upton, NY 11973 USA.
NR 29
TC 2
Z9 2
U1 0
U2 0
PU INTECH EUROPE
PI RIJEKA
PA JANEZA TRDINE9, RIJEKA, 51000, CROATIA
BN 978-953-307-353-8
PY 2011
BP 571
EP 596
D2 10.5772/1428
PG 26
WC Materials Science, Composites
SC Materials Science
GA BG1FZ
UT WOS:000386722300029
ER

PT B
AU Perry, JJ
   Bauer, CA
   Allendorf, MD
AF Perry, John J.
   Bauer, Christina A.
   Allendorf, Mark D.
BE Farrusseng, D
TI Luminescent Metal-Organic Frameworks
SO METAL-ORGANIC FRAMEWORKS: APPLICATIONS FROM CATALYSIS TO GAS STORAGE
LA English
DT Article; Book Chapter
ID POSTSYNTHETIC COVALENT MODIFICATION; COORDINATION POLYMERS; EXCIPLEX
   FLUORESCENCE; TRIMETALLIC CLUSTERS; LANTHANIDE COMPLEXES; INTERCALATED
   PYRENE; HYBRID MATERIALS; LIGANDS; PHOTOLUMINESCENCE; CRYSTAL
C1 [Perry, John J.; Allendorf, Mark D.] Sandia Natl Labs, Dept Energy Nanomat, Livermore, CA 94550 USA.
   [Bauer, Christina A.] Univ Calif Los Angeles, Dept Chem & Biochem, Los Angeles, CA 90095 USA.
RP Perry, JJ (reprint author), Sandia Natl Labs, Dept Energy Nanomat, 7011 East Ave, Livermore, CA 94550 USA.
NR 117
TC 7
Z9 7
U1 0
U2 1
PU WILEY-V C H VERLAG GMBH
PI WEINHEIM
PA PAPPELALLEE 3, W-69469 WEINHEIM, GERMANY
BN 978-3-527-63587-0; 978-3-527-32870-3
PY 2011
BP 269
EP 308
D2 10.1002/9783527635856
PG 40
WC Chemistry, Applied; Chemistry, Inorganic & Nuclear
SC Chemistry
GA BA9WD
UT WOS:000339911300013
ER

PT B
AU Allendorf, M
   Betard, A
   Fischer, RA
AF Allendorf, Mark
   Betard, Angelique
   Fischer, Roland A.
BE Farrusseng, D
TI Deposition of Thin Films for Sensor Applications
SO METAL-ORGANIC FRAMEWORKS: APPLICATIONS FROM CATALYSIS TO GAS STORAGE
LA English
DT Article; Book Chapter
ID METAL-ORGANIC FRAMEWORKS; POROUS COORDINATION POLYMER; SELF-ASSEMBLED
   MONOLAYERS; BY-STEP ROUTE; ORIENTED GROWTH; SINGLE-CRYSTALS;
   SPIN-CROSSOVER; SURFACE; DIFFUSION; POROSITY
C1 [Allendorf, Mark] Sandia Natl Labs, Dept Energy Nanomat, Livermore, CA 94550 USA.
   [Betard, Angelique] Ruhr Univ Bochum, D-44801 Bochum, Germany.
   [Fischer, Roland A.] Norafin GmbH, D-09456 Mildenau, Germany.
RP Allendorf, M (reprint author), Sandia Natl Labs, Dept Energy Nanomat, 7011 East Ave, Livermore, CA 94550 USA.
RI Fischer, Roland/B-4042-2011
NR 67
TC 5
Z9 5
U1 0
U2 1
PU WILEY-V C H VERLAG GMBH
PI WEINHEIM
PA PAPPELALLEE 3, W-69469 WEINHEIM, GERMANY
BN 978-3-527-63587-0; 978-3-527-32870-3
PY 2011
BP 309
EP 335
D2 10.1002/9783527635856
PG 27
WC Chemistry, Applied; Chemistry, Inorganic & Nuclear
SC Chemistry
GA BA9WD
UT WOS:000339911300014
ER

PT B
AU Magyar, RJ
   Mattsson, AE
   Schultz, PA
AF Magyar, Rudolph J.
   Mattsson, Ann E.
   Schultz, Peter A.
BE Allison, TC
   Coskuner, O
   Gonzalez, CA
TI Some Practical Considerations for Density Functional Theory Studies of
   Chemistry at Metal Surfaces
SO METALLIC SYSTEMS: A QUANTUM CHEMIST'S PERSPECTIVE
LA English
DT Article; Book Chapter
ID GENERALIZED GRADIENT APPROXIMATION; QUANTUM CONTRIBUTIONS; ELECTRON-GAS;
   1ST-PRINCIPLES CALCULATIONS; CORRELATION-ENERGY; EXCHANGE-ENERGY;
   BENZENE PROBLEM; PSEUDOPOTENTIALS; SYSTEMS; PERFORMANCE
C1 [Magyar, Rudolph J.; Mattsson, Ann E.; Schultz, Peter A.] Sandia Natl Labs, Multiscale Dynam Mat Modeling Dept, Albuquerque, NM 87185 USA.
RP Magyar, RJ (reprint author), Sandia Natl Labs, Multiscale Dynam Mat Modeling Dept, POB 5800, Albuquerque, NM 87185 USA.
NR 86
TC 2
Z9 2
U1 1
U2 3
PU CRC PRESS-TAYLOR & FRANCIS GROUP
PI BOCA RATON
PA 6000 BROKEN SOUND PARKWAY NW, STE 300, BOCA RATON, FL 33487-2742 USA
BN 978-1-4200-6086-7; 978-1-4200-6077-5
PY 2011
BP 163
EP 199
PG 37
WC Chemistry, Physical; Metallurgy & Metallurgical Engineering
SC Chemistry; Metallurgy & Metallurgical Engineering
GA BC7ZG
UT WOS:000355427000007
ER

PT J
AU Qin, ZY
   Caruso, JA
   Lai, B
   Matusch, A
   Becker, JS
AF Qin, Zhenyu
   Caruso, Joseph A.
   Lai, Barry
   Matusch, Andreas
   Becker, J. Sabine
TI Trace metal imaging with high spatial resolution: Applications in
   biomedicine
SO METALLOMICS
LA English
DT Review
ID PLASMA-MASS SPECTROMETRY; X-RAY-FLUORESCENCE; HUMAN BRAIN; BIOLOGICAL
   SAMPLES; HUMAN NEUROMELANIN; MENKES-DISEASE; ICP-MS; COPPER; CELLS; SIMS
AB New generations of analytical techniques for imaging of metals are pushing hitherto boundaries of spatial resolution and quantitative analysis in biology. Because of this, the application of these imaging techniques described herein to the study of the organization and dynamics of metal cations and metal-containing biomolecules in biological cell and tissue is becoming an important issue in biomedical research. In the current review, three common metal imaging techniques in biomedical research are introduced, including synchrotron X-ray fluorescence (SXRF) microscopy, secondary ion mass spectrometry (SIMS), and laser ablation inductively coupled plasma mass spectrometry (LA-ICP-MS). These are exemplified by a demonstration of the dopamine-Fe complexes, by assessment of boron distribution in a boron neutron capture therapy cell model, by mapping Cu and Zn in human brain cancer and a rat brain tumor model, and by the analysis of metal topography within neuromelanin. These studies have provided solid evidence that demonstrates that the sensitivity, spatial resolution, specificity, and quantification ability of metal imaging techniques is suitable and highly desirable for biomedical research. Moreover, these novel studies on the nanometre scale (e.g., of individual single cells or cell organelles) will lead to a better understanding of metal processes in cells and tissues.
C1 [Qin, Zhenyu] Univ Cincinnati, Coll Med, Dept Med, Cincinnati, OH 45267 USA.
   [Caruso, Joseph A.] Univ Cincinnati, Coll Arts & Sci, Dept Chem, Cincinnati, OH 45267 USA.
   [Qin, Zhenyu] Univ Texas Hlth Sci Ctr San Antonio, Dept Surg, Div Vasc Surg, San Antonio, TX 78229 USA.
   [Lai, Barry] Argonne Natl Lab, Xray Sci Div, Argonne, IL 60439 USA.
   [Matusch, Andreas] Forschungszentrum Julich, Inst Neurosci & Med, D-52425 Julich, Germany.
   [Becker, J. Sabine] Forschungszentrum Julich, Cent Div Analyt Chem, D-52425 Julich, Germany.
RP Qin, ZY (reprint author), Univ Cincinnati, Coll Med, Dept Med, Cincinnati, OH 45267 USA.
EM qinz@uthscsa.edu
FU AHA [0835268N]
FX This work was supported by an AHA National Scientist Development Grant
   (0835268N).
NR 55
TC 89
Z9 91
U1 12
U2 90
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1756-5901
J9 METALLOMICS
JI Metallomics
PD JAN
PY 2011
VL 3
IS 1
BP 28
EP 37
DI 10.1039/c0mt00048e
PG 10
WC Biochemistry & Molecular Biology
SC Biochemistry & Molecular Biology
GA 704MM
UT WOS:000286057100002
PM 21140012
ER

PT J
AU Qin, ZY
   Toursarkissian, B
   Lai, B
AF Qin, Zhenyu
   Toursarkissian, Boulos
   Lai, Barry
TI Synchrotron radiation X-ray fluorescence microscopy reveals a spatial
   association of copper on elastic laminae in rat aortic media
SO METALLOMICS
LA English
DT Article
ID LYSYL OXIDASE; SUBCELLULAR-DISTRIBUTION; DIETARY COPPER; MENKES ATPASE;
   CROSS-LINKING; ZINC; IRON; CELL; PROSTATE; DISEASE
AB Copper, an essential trace metal in humans, plays an important role in elastic formation. However, little is known about the spatial association between copper, elastin, and elastin producing cells. The aorta is the largest artery; the aortic media is primarily composed of the elastic lamellae and vascular smooth muscle cells, which makes it a good model to address this issue. Synchrotron radiation X-ray fluorescence microscopy (SRXRF) is a new generation technique to investigate the spatial topography of trace metals in biological samples. Recently, we utilized this technique to determine the topography of copper as well as other trace elements in aortic media of Sprague Dawley rats. A standard rat diet was used to feed Sprague Dawley rats, which contains the normal dietary requirements of copper and zinc. Paraffin embedded segments (4 mu m of thickness) of thoracic aorta were analyzed using a 10 keV incident monochromatic X-ray beam focusing on a spot size of 0.3 mu m x 0.2 mu m (horizontal x vertical). The X-ray spectrum was measured using an energy-dispersive silicon drift detector for elemental topography. Our results showed that phosphorus, sulfur, and zinc are predominately distributed in the vascular smooth muscle cells, whereas copper is dramatically accumulated in elastic laminae, indicating a preferential spatial association of copper on elastic laminae in aortic media. This finding sheds new light on the role of copper in elastic formation. Our studies also demonstrate that SRXRF allows for the visualization of trace elements in tissues and cells of rodent aorta with high spatial resolution and provides an opportunity to study the role of trace elements in vasculature.
C1 [Qin, Zhenyu; Toursarkissian, Boulos] Univ Texas Hlth Sci Ctr San Antonio, Dept Surg, Div Vasc Surg, San Antonio, TX 78229 USA.
   [Lai, Barry] Argonne Natl Lab, Xray Sci Div, Argonne, IL 60439 USA.
RP Qin, ZY (reprint author), Univ Texas Hlth Sci Ctr San Antonio, Dept Surg, Div Vasc Surg, 7703 Floyd Curl Dr, San Antonio, TX 78229 USA.
EM Qinz@uthscsa.edu
FU U. S. Department of Energy, Office of Science, Office of Basic Energy
   Sciences [DE-AC02-06CH11357]
FX Use of the Advanced Photon Source was supported by the U. S. Department
   of Energy, Office of Science, Office of Basic Energy Sciences, under
   Contract No. DE-AC02-06CH11357. We are also grateful to Ms Leslea Sarro
   for her kind technical support.
NR 50
TC 9
Z9 9
U1 1
U2 6
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1756-5901
J9 METALLOMICS
JI Metallomics
PY 2011
VL 3
IS 8
BP 823
EP 828
DI 10.1039/c1mt00033k
PG 6
WC Biochemistry & Molecular Biology
SC Biochemistry & Molecular Biology
GA 801CW
UT WOS:000293415000007
PM 21589993
ER

PT J
AU An, K
   Skorpenske, HD
   Stoica, AD
   Ma, D
   Wang, XL
   Cakmak, E
AF An, Ke
   Skorpenske, Harley D.
   Stoica, Alexandru D.
   Ma, Dong
   Wang, Xun-Li
   Cakmak, Ercan
TI First In Situ Lattice Strains Measurements Under Load at VULCAN
SO METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND
   MATERIALS SCIENCE
LA English
DT Article
ID LOW-CYCLE FATIGUE; STAINLESS-STEEL; DIFFRACTION; DIFFRACTOMETER;
   STRESSES; SNS
AB The engineering materials diffractometer, VULCAN, at the Spallation Neutron Source began commissioning on June 26, 2009. This instrument is designed for materials science and engineering studies. In situ lattice strain measurements of a model metallic material under monotonic tensile load have been performed on VULCAN. The tensile load was applied under two different strain rates, and neutron diffraction measurements were carried out in both high-intensity and high-resolution modes. These experiments demonstrated VULCAN's in situ study capability of deformation behaviors even during the early phases of commissioning.
C1 [An, Ke; Skorpenske, Harley D.; Stoica, Alexandru D.; Ma, Dong; Wang, Xun-Li; Cakmak, Ercan] Oak Ridge Natl Lab, Neuron Scattering Sci Div, Oak Ridge, TN 37831 USA.
   [Cakmak, Ercan] Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA.
RP An, K (reprint author), Oak Ridge Natl Lab, Neuron Scattering Sci Div, Oak Ridge, TN 37831 USA.
EM kean@oml.gov
RI Ma, Dong/G-5198-2011; SNS, VULCAN/C-2061-2012; Wang, Xun-Li/C-9636-2010;
   Stoica, Alexandru/K-3614-2013; An, Ke/G-5226-2011; Cakmak,
   Ercan/J-8605-2014
OI Ma, Dong/0000-0003-3154-2454; Wang, Xun-Li/0000-0003-4060-8777; Stoica,
   Alexandru/0000-0001-5118-0134; An, Ke/0000-0002-6093-429X; 
FU Division of Scientific User Facilities, Office of Basic Energy Sciences,
   U.S. Department of Energy [DE-AC05-00OR22725]; UT-Battelle, LLC.
FX This work has benefited from the use of the Spallation Neutron Source at
   Oak Ridge National Laboratory, which is funded by the Division of
   Scientific User Facilities, Office of Basic Energy Sciences, U.S.
   Department of Energy under Contract DE-AC05-00OR22725 with UT-Battelle,
   LLC.
NR 15
TC 58
Z9 58
U1 0
U2 12
PU SPRINGER
PI NEW YORK
PA 233 SPRING ST, NEW YORK, NY 10013 USA
SN 1073-5623
J9 METALL MATER TRANS A
JI Metall. Mater. Trans. A-Phys. Metall. Mater. Sci.
PD JAN
PY 2011
VL 42A
IS 1
BP 95
EP 99
DI 10.1007/s11661-010-0495-9
PG 5
WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical
   Engineering
SC Materials Science; Metallurgy & Metallurgical Engineering
GA 714WS
UT WOS:000286840300015
ER

PT J
AU Gaffney, AM
   Borg, LE
   Asmerom, Y
   Shearer, CK
   Burger, PV
AF Gaffney, Amy M.
   Borg, Lars E.
   Asmerom, Yemane
   Shearer, Charles K.
   Burger, Paul V.
TI Disturbance of isotope systematics during experimental shock and thermal
   metamorphism of a lunar basalt with implications for Martian meteorite
   chronology
SO METEORITICS & PLANETARY SCIENCE
LA English
DT Article
ID COMBINED U-PB; RB-SR; MARE BASALTS; AGE; CRYSTALLIZATION; SHERGOTTITES;
   EVENTS; CONSTRAINTS; MAGMATISM; CHEMISTRY
AB To better determine the effects of impact-related processes on radiometric chronometers in meteorites, we undertook an isotopic study of experimentally shocked and heated samples of lunar basalt 10017. Shock experiments at 55 GPa were completed on one subsample, and a second subsample was heated in an evacuated quartz tube at 1000 degrees C for 170 h. A third subsample was maintained as a control. Samarium-neodymium, Rb-Sr, 238U-206Pb, and 206Pb-207Pb isotopic analyses were completed on mineral fractions (leached and unleached), leached whole rocks, and complementary acid leachates. Disturbance in the shocked and heated samples was evaluated through comparison of their isochron diagrams with those of the control sample. The Sm-Nd isotope system was the least disturbed, the Rb-Sr isotope system was more disturbed, and the 238U-206Pb and 206Pb-207Pb isotope systems were the most disturbed by shock and annealing. Samples that experienced extended heating demonstrated greater isotopic disturbances than shocked samples. In some cases, the true crystallization age was preserved, and in others, age information was degraded or destroyed. In no case did the experiments generate isochrons that maintained linearity while being rotated or completely reset. Although our results show that neither experimental shock nor thermal metamorphism alone can account for the discordant ages represented by different isotope systems in some Martian meteorites, we postulate that shock metamorphism may render a meteorite more susceptible than its unshocked counterpart to subsequent disturbance during extended impact-related heating or aqueous alteration. The combination of these processes may result in the disparate chronometric information preserved in some meteorites.
C1 [Gaffney, Amy M.; Borg, Lars E.] Lawrence Livermore Natl Lab, Inst Geophys & Planetary Phys, Livermore, CA 94550 USA.
   [Asmerom, Yemane] Univ New Mexico, Dept Earth & Planetary Sci, Albuquerque, NM 87131 USA.
   [Shearer, Charles K.; Burger, Paul V.] Univ New Mexico, Inst Meteorit, Albuquerque, NM 87131 USA.
RP Gaffney, AM (reprint author), Lawrence Livermore Natl Lab, Inst Geophys & Planetary Phys, Livermore, CA 94550 USA.
EM gaffney1@llnl.gov
RI Gaffney, Amy/F-8423-2014
OI Gaffney, Amy/0000-0001-5714-0029
FU NASA; U.S. Department of Energy by Lawrence Livermore National
   Laboratory [DE-AC52-07NA27344]
FX We thank Fred Horz for providing the shocked sample of 10017. Audrey
   Bouvier, Alex Deutsch, and an anonymous reviewer provided detailed and
   constructive reviews. This work was supported by NASA Mars Fundamental
   Research Program and Cosmochemistry Program. This work utilized the
   SAO/NASA Astrophysics Data System. A portion of this work was performed
   under the auspices of the U.S. Department of Energy by Lawrence
   Livermore National Laboratory under contract DE-AC52-07NA27344.
   Publication number: LLNL-JRNL-409386.
NR 61
TC 17
Z9 17
U1 2
U2 12
PU WILEY-BLACKWELL
PI MALDEN
PA COMMERCE PLACE, 350 MAIN ST, MALDEN 02148, MA USA
SN 1086-9379
J9 METEORIT PLANET SCI
JI Meteorit. Planet. Sci.
PD JAN
PY 2011
VL 46
IS 1
BP 35
EP 52
DI 10.1111/j.1945-5100.2010.01137.x
PG 18
WC Geochemistry & Geophysics
SC Geochemistry & Geophysics
GA 719YR
UT WOS:000287247900003
ER

PT S
AU Hallam, SJ
   Page, AP
   Constan, L
   Song, YC
   Norbeck, AD
   Brewer, H
   Pasa-Tolic, L
AF Hallam, Steven J.
   Page, Antoine P.
   Constan, Lea
   Song, Young C.
   Norbeck, Angela D.
   Brewer, Heather
   Pasa-Tolic, Ljiljana
BE Rosenzweig, AC
   Ragsdale, SW
TI MOLECULAR TOOLS FOR INVESTIGATING ANME COMMUNITY STRUCTURE AND FUNCTION
SO METHODS IN ENZYMOLOGY: METHODS IN METHANE METABOLISM, PT A
SE Methods in Enzymology
LA English
DT Review; Book Chapter
ID METHANE-OXIDIZING ARCHAEA; ANAEROBIC METHANOTROPHIC ARCHAEA;
   CONTINUOUS-FLOW BIOREACTOR; SULFATE-REDUCING BACTERIA; MOSBY MUD
   VOLCANO; REAL-TIME PCR; MARINE-SEDIMENTS; HIGH-THROUGHPUT; OXIDATION;
   METHANOGENESIS
AB Methane production and consumption in anaerobic marine sediments is catalyzed by a series of reversible tetrahydromethanopterin (H(4)MPT)-linked C1 transfer reactions. Although many of these reactions are conserved between one-carbon compound utilizing microorganisms, two remain diagnostic for archaeal methane metabolism. These include reactions catalyzed by N5-methyltetrahydromethanopterin: coenzyme M methyltransferase and methyl-coenzyme M reductase (MCR). The latter enzyme is central to C-H bond formation and cleavage underlying methanogenic and reverse methanogenic phenotypes. Here, we describe a set of novel tools for the detection and quantification of H4MPT-linked Cl transfer reactions mediated by uncultivated anaerobic methane-oxidizing archaea (ANME). These tools include polymerase chain reaction primers targeting ANME MCR subunit A subgroups and protein extraction methods from marine sediments compatible with high-resolution mass spectrometry for profiling community structure and functional dynamics.
C1 [Hallam, Steven J.; Page, Antoine P.; Constan, Lea] Univ British Columbia, Dept Microbiol & Immunol, Vancouver, BC V5Z 1M9, Canada.
   [Hallam, Steven J.; Song, Young C.] Univ British Columbia, Grad Program Bioinformat, Vancouver, BC V5Z 1M9, Canada.
   [Brewer, Heather; Pasa-Tolic, Ljiljana] Pacific NW Natl Lab, Environm & Mol Sci Lab, Richland, WA 99352 USA.
RP Hallam, SJ (reprint author), Univ British Columbia, Dept Microbiol & Immunol, Vancouver, BC V5Z 1M9, Canada.
NR 39
TC 1
Z9 1
U1 2
U2 20
PU ELSEVIER ACADEMIC PRESS INC
PI SAN DIEGO
PA 525 B STREET, SUITE 1900, SAN DIEGO, CA 92101-4495 USA
SN 0076-6879
BN 978-0-12-385112-3
J9 METHOD ENZYMOL
JI Methods Enzymol.
PY 2011
VL 494
BP 75
EP 90
DI 10.1016/B978-0-12-385112-3.00004-4
PG 16
WC Biochemical Research Methods; Biochemistry & Molecular Biology
SC Biochemistry & Molecular Biology
GA BUI30
UT WOS:000289444900004
PM 21402210
ER

PT S
AU Graham, DE
AF Graham, David E.
BE Rosenzweig, AC
   Ragsdale, SW
TI 2-OXOACID METABOLISM IN METHANOGENIC COM AND COB BIOSYNTHESIS
SO METHODS IN ENZYMOLOGY: METHODS IN METHANE METABOLISM, PT A
SE Methods in Enzymology
LA English
DT Review; Book Chapter
ID COENZYME-M-REDUCTASE; ALPHA-AMINOADIPATE PATHWAY; M METHYLREDUCTASE
   SYSTEM; M 2-MERCAPTOETHANESULFONIC ACID; BIOLOGICAL METHANE FORMATION;
   TAGGED HOMOCITRATE SYNTHASE; KETO-ENOL EQUILIBRIA; LYSINE BIOSYNTHESIS;
   CRYSTAL-STRUCTURE; THERMUS-THERMOPHILUS
AB Coenzyme M (CoM) and coenzyme B (CoB) are essential for methane production by the euryarchaea that employ this specialized anaerobic metabolism. Two pathways are known to produce CoM, 2-mercaptoethanesulfonate, and both converge on the 2-oxoacid sulfopyruvate. These cells have recruited the rich biochemistry of amino acid and 2-oxoacid metabolizing enzymes to produce a compound that resembles oxaloacetate, but with a more stable and acidic sulfonate group. 7-Mercaptoheptanoylthreonine phosphate, CoB, likewise owes its carbon backbone to a 2-oxoacid. Three enzymes recruited from leucine biosynthesis have evolved to catalyze the elongation of 2-oxoglutarate to 2-oxosuberate in CoB biosynthesis. This chapter describes the enzymology, synthesis, and analytical techniques used to study 2-oxoacid metabolism in these pathways. Protein structure and mechanistic information from enzymes provide insight into the evolution of new enzymatic activity, and the evolution of substrate specificity from promiscuous enzyme scaffolds.
C1 [Graham, David E.] Oak Ridge Natl Lab, Biosci Div, Oak Ridge, TN USA.
   [Graham, David E.] Univ Tennessee Knoxville, Dept Microbiol, Oak Ridge, TN USA.
RP Graham, DE (reprint author), Oak Ridge Natl Lab, Biosci Div, Oak Ridge, TN USA.
RI Graham, David/F-8578-2010
OI Graham, David/0000-0001-8968-7344
NR 101
TC 5
Z9 5
U1 0
U2 10
PU ELSEVIER ACADEMIC PRESS INC
PI SAN DIEGO
PA 525 B STREET, SUITE 1900, SAN DIEGO, CA 92101-4495 USA
SN 0076-6879
BN 978-0-12-385112-3
J9 METHOD ENZYMOL
JI Methods Enzymol.
PY 2011
VL 494
BP 301
EP 326
DI 10.1016/B978-0-12-385112-3.00015-9
PG 26
WC Biochemical Research Methods; Biochemistry & Molecular Biology
SC Biochemistry & Molecular Biology
GA BUI30
UT WOS:000289444900015
PM 21402221
ER

PT S
AU Myrold, DD
   Pett-Ridge, J
   Bottomley, PJ
AF Myrold, David D.
   Pett-Ridge, Jennifer
   Bottomley, Peter J.
BE Klotz, MG
   Stein, LY
TI NITROGEN MINERALIZATION AND ASSIMILATION AT MILLIMETER SCALES
SO METHODS IN ENZYMOLOGY, VOL 46: RESEARCH ON NITRIFICATION AND RELATED
   PROCESSES, PT B
SE Methods in Enzymology
LA English
DT Review; Book Chapter
ID ION MASS-SPECTROMETRY; IN-SITU; SPATIAL-DISTRIBUTION; MICROBIAL
   COMMUNITY; TILLAGE SYSTEMS; ORGANIC-MATTER; PLANT RESIDUES; SOIL
   MICROBES; POOL DILUTION; CARBON FLOW
AB The assimilation (uptake or immobilization) of inorganic nitrogen (N) and the production of ammonium (NH(4)(+)) from organic N compounds are universal functions of microorganisms, and the balance between these two processes is tightly regulated by the relative demands of microbes for N and carbon (C). In a heterogeneous environment, such as soils, bulk measurements of N mineralization or immobilization do not reflect the variation of these two processes in different microhabitats (1 mu m-1 mm). Our purpose is to review the approaches that can be applied to measure N mineralization and immobilization within soil microhabitats, at scales of millimeter (using adaptations of (15)N isotope pool dilution and IRMS - isotope ratio mass spectrometry) to micrometer (using SIMS - secondary ion mass spectrometry).
C1 [Myrold, David D.; Bottomley, Peter J.] Oregon State Univ, Dept Crop & Soil Sci, Corvallis, OR 97331 USA.
   [Pett-Ridge, Jennifer] Lawrence Livermore Natl Lab, Div Chem Sci, Livermore, CA USA.
   [Bottomley, Peter J.] Oregon State Univ, Dept Microbiol, Corvallis, OR 97331 USA.
RP Myrold, DD (reprint author), Oregon State Univ, Dept Crop & Soil Sci, Corvallis, OR 97331 USA.
RI Myrold, David/E-1813-2011
OI Myrold, David/0000-0001-6418-226X
NR 84
TC 2
Z9 2
U1 3
U2 42
PU ELSEVIER ACADEMIC PRESS INC
PI SAN DIEGO
PA 525 B STREET, SUITE 1900, SAN DIEGO, CA 92101-4495 USA
SN 0076-6879
BN 978-0-12-386489-5
J9 METHOD ENZYMOL
JI Methods Enzymol.
PY 2011
VL 496
BP 91
EP 114
DI 10.1016/B978-0-12-386489-5.00004-X
PG 24
WC Biochemical Research Methods; Biochemistry & Molecular Biology
SC Biochemistry & Molecular Biology
GA BUZ34
UT WOS:000290776300004
PM 21514461
ER

PT S
AU Chain, PSG
   Xie, G
   Starkenburg, SR
   Scholz, MB
   Beckloff, N
   Lo, CC
   Davenport, KW
   Reitenga, KG
   Daligault, HE
   Detter, JC
   Freitas, TAK
   Gleasner, CD
   Green, LD
   Han, CS
   McMurry, KK
   Meincke, LJ
   Shen, XH
   Zeytun, A
AF Chain, Patrick S. G.
   Xie, Gary
   Starkenburg, Shawn R.
   Scholz, Matthew B.
   Beckloff, Nicholas
   Lo, Chien-Chi
   Davenport, Karen W.
   Reitenga, Krista G.
   Daligault, Hajnalka E.
   Detter, J. Chris
   Freitas, Tracey A. K.
   Gleasner, Cheryl D.
   Green, Lance D.
   Han, Cliff S.
   McMurry, Kim K.
   Meincke, Linda J.
   Shen, Xiaohong
   Zeytun, Ahmet
BE Klotz, MG
   Stein, LY
TI GENOMICS FOR KEY PLAYERS IN THE N CYCLE: FROM GUINEA PIGS TO THE NEXT
   FRONTIER
SO METHODS IN ENZYMOLOGY, VOL 46: RESEARCH ON NITRIFICATION AND RELATED
   PROCESSES, PT B
SE Methods in Enzymology
LA English
DT Review; Book Chapter
ID AMMONIA-OXIDIZING BACTERIUM; MICROBIAL GENOMES; PROTEIN FAMILIES;
   NITROSOCOCCUS-OCEANI; PROKARYOTIC GENOMES; NITRIFYING BACTERIA;
   ORTHOLOGOUS GROUPS; RAST SERVER; WEB SERVER; SEQUENCE
AB While sequencing methods were available in the late 1970s, it was not until the human genome project and a significant influx of funds for such research that this technology became high throughput. The fields of microbiology and microbial ecology, among many others, have been tremendously impacted over the years, to such an extent that the determination of complete microbial genome sequences is now commonplace. Given the lower costs of next-generation sequencing platforms, even small laboratories from around the world will be able to generate millions of base pairs of data, equivalent to entire genomes worth of sequence information. With this prospect just around the corner, it is timely to provide an overview of the genomics process: from sample preparation to some of the analytical methods used to gain functional knowledge from sequence information.
C1 [Chain, Patrick S. G.; Xie, Gary; Starkenburg, Shawn R.; Scholz, Matthew B.; Beckloff, Nicholas; Lo, Chien-Chi; Davenport, Karen W.; Reitenga, Krista G.; Daligault, Hajnalka E.; Detter, J. Chris; Freitas, Tracey A. K.; Gleasner, Cheryl D.; Green, Lance D.; Han, Cliff S.; McMurry, Kim K.; Meincke, Linda J.; Shen, Xiaohong; Zeytun, Ahmet] Los Alamos Natl Lab, Genome Biol Grp, Los Alamos, NM USA.
   [Chain, Patrick S. G.; Xie, Gary; Starkenburg, Shawn R.; Scholz, Matthew B.; Beckloff, Nicholas; Lo, Chien-Chi; Davenport, Karen W.; Reitenga, Krista G.; Daligault, Hajnalka E.; Detter, J. Chris; Freitas, Tracey A. K.; Gleasner, Cheryl D.; Green, Lance D.; Han, Cliff S.; McMurry, Kim K.; Meincke, Linda J.; Shen, Xiaohong; Zeytun, Ahmet] Joint Genome Inst, Microbiol Program, Walnut Creek, CA USA.
   [Chain, Patrick S. G.; Xie, Gary; Starkenburg, Shawn R.; Scholz, Matthew B.; Beckloff, Nicholas; Lo, Chien-Chi; Davenport, Karen W.; Reitenga, Krista G.; Daligault, Hajnalka E.; Detter, J. Chris; Freitas, Tracey A. K.; Gleasner, Cheryl D.; Green, Lance D.; Han, Cliff S.; McMurry, Kim K.; Meincke, Linda J.; Shen, Xiaohong; Zeytun, Ahmet] Joint Genome Inst, Metagenom Program, Walnut Creek, CA USA.
RP Chain, PSG (reprint author), Los Alamos Natl Lab, Genome Biol Grp, Los Alamos, NM USA.
RI chain, patrick/B-9777-2013; 
OI Chain, Patrick/0000-0003-3949-3634; xie, gary/0000-0002-9176-924X
FU NIDCR NIH HHS [Y1-DE-6006-02]
NR 94
TC 2
Z9 2
U1 2
U2 18
PU ELSEVIER ACADEMIC PRESS INC
PI SAN DIEGO
PA 525 B STREET, SUITE 1900, SAN DIEGO, CA 92101-4495 USA
SN 0076-6879
BN 978-0-12-386489-5
J9 METHOD ENZYMOL
JI Methods Enzymol.
PY 2011
VL 496
BP 289
EP 318
DI 10.1016/B978-0-12-386489-5.00012-9
PG 30
WC Biochemical Research Methods; Biochemistry & Molecular Biology
SC Biochemistry & Molecular Biology
GA BUZ34
UT WOS:000290776300012
PM 21514469
ER

PT S
AU Ward, BB
   Bouskill, NJ
AF Ward, B. B.
   Bouskill, N. J.
BE Klotz, MG
   Stein, LY
TI THE UTILITY OF FUNCTIONAL GENE ARRAYS FOR ASSESSING COMMUNITY
   COMPOSITION, RELATIVE ABUNDANCE, AND DISTRIBUTION OF AMMONIA-OXIDIZING
   BACTERIA AND ARCHAEA
SO METHODS IN ENZYMOLOGY, VOL 46: RESEARCH ON NITRIFICATION AND RELATED
   PROCESSES, PT B
SE Methods in Enzymology
LA English
DT Review; Book Chapter
ID 16S RIBOSOMAL-RNA; OLIGONUCLEOTIDE MICROARRAY; ENVIRONMENT; DIVERSITY;
   HYBRIDIZATION; POPULATIONS; DIAGNOSTICS; EXPRESSION; OXIDATION; KINETICS
AB Ammonia-oxidizing bacteria (AOB) and archaea (AOA) transform ammonium to nitrite, an essential step in the complete mineralization of organic matter, leading to the accumulation of nitrate in oxic environments. The diversity and community composition of both groups have been extensively explored by sequence analysis of both 16S rRNA and amoA (encoding the critical enzyme, ammonia monooxygenase subunit A) genes. In this chapter, the power of the amoA gene as a phylogenetic marker for both AOB and AOA is extended to the development and application of DNA microarrays. Functional gene microarrays provide high throughput, relatively high resolution data on community composition and relative abundance, which is especially useful for comparisons among environments, and between samples in time and space, targeting the microbial group that is responsible for a biogeochemical transformation of interest, such as nitrification.
   In this chapter, the basic approaches to the design of probes to represent the target groups AOB and AOA are described, and the protocols for preparing hybridization targets from environmental samples are provided. Factors that influence the hybridization results and determine the sensitivity and specificity of the assays are discussed. A few examples of recent applications of amoA microarrays to explore temporal and spatial patterns in AOB and AOA community composition in estuaries and the ocean are presented. Array data are lower resolution than sequencing, but much higher throughput, thus allowing robust statistics and reproducibility that are not possible with large clone libraries. For specific functional groups, arrays provide more direct information in a more economical format than is possible with next generation sequencing.
C1 [Ward, B. B.; Bouskill, N. J.] Princeton Univ, Dept Geosci, Princeton, NJ 08544 USA.
   [Ward, B. B.] Univ Calif Berkeley, Lawrence Berkeley Lab, Div Earth Sci, Berkeley, CA 94720 USA.
RP Ward, BB (reprint author), Princeton Univ, Dept Geosci, Princeton, NJ 08544 USA.
RI Bouskill, Nick/G-2390-2015
NR 33
TC 10
Z9 10
U1 3
U2 28
PU ELSEVIER ACADEMIC PRESS INC
PI SAN DIEGO
PA 525 B STREET, SUITE 1900, SAN DIEGO, CA 92101-4495 USA
SN 0076-6879
BN 978-0-12-386489-5
J9 METHOD ENZYMOL
JI Methods Enzymol.
PY 2011
VL 496
BP 373
EP 396
DI 10.1016/B978-0-12-386489-5.00015-4
PG 24
WC Biochemical Research Methods; Biochemistry & Molecular Biology
SC Biochemistry & Molecular Biology
GA BUZ34
UT WOS:000290776300015
PM 21514472
ER

PT S
AU Keller, KL
   Wall, JD
   Chhabra, S
AF Keller, Kimberly L.
   Wall, Judy D.
   Chhabra, Swapnil
BE Voigt, C
TI METHODS FOR ENGINEERING SULFATE REDUCING BACTERIA OF THE GENUS
   DESULFOVIBRIO
SO METHODS IN ENZYMOLOGY, VOL 497: SYNTHETIC BIOLOGY, METHODS FOR
   PART/DEVICE CHARACTERIZATION AND CHASSIS ENGINEERING, PT A
SE Methods in Enzymology
LA English
DT Review; Book Chapter
ID HILDENBOROUGH; DESULFURICANS; REDUCTION; DNA
AB Sulfate reducing bacteria (SRB) are physiologically important given their nearly ubiquitous presence and have important applications in the areas of bioremediation and bioenergy. This chapter provides details on the steps used for homologous-recombination mediated chromosomal manipulation of Desulfovibrio vulgaris Hildenborough, a well-studied sulfate reducer. More specifically, we focus on the implementation of a "parts" based approach for suicide vector assembly, important aspects of anaerobic culturing, choices for antibiotic selection, electroporation-based DNA transformation, as well as tools for screening and verifying genetically modified constructs. These methods, which in principle may be extended to other SRB, are applicable for functional genomics investigations, as well as metabolic engineering manipulations.
C1 [Keller, Kimberly L.; Wall, Judy D.] Univ Missouri, Columbia, MO 65211 USA.
   [Keller, Kimberly L.; Wall, Judy D.; Chhabra, Swapnil] VIMSS Virtual Inst Microbial Stress & Survival, Berkeley, CA USA.
   [Chhabra, Swapnil] Univ Calif Berkeley, Lawrence Berkeley Lab, Phys Biosci Div, Berkeley, CA 94720 USA.
   [Chhabra, Swapnil] Joint BioEnergy Inst, Emeryville, CA USA.
RP Keller, KL (reprint author), Univ Missouri, Columbia, MO 65211 USA.
NR 16
TC 7
Z9 7
U1 1
U2 19
PU ELSEVIER ACADEMIC PRESS INC
PI SAN DIEGO
PA 525 B STREET, SUITE 1900, SAN DIEGO, CA 92101-4495 USA
SN 0076-6879
BN 978-0-12-385075-1
J9 METHOD ENZYMOL
JI Methods Enzymol.
PY 2011
VL 497
BP 503
EP 517
DI 10.1016/B978-0-12-385075-1.00022-6
PN A
PG 15
WC Biochemical Research Methods; Biochemistry & Molecular Biology
SC Biochemistry & Molecular Biology
GA BVE57
UT WOS:000291321200022
PM 21601101
ER

PT S
AU Morales-Rodriguez, ME
   Senesac, LR
   Thundat, T
   Rafailov, MK
   Datskos, PG
AF Morales-Rodriguez, Marissa E.
   Senesac, Larry R.
   Thundat, Thomas
   Rafailov, Michael K.
   Datskos, Panos G.
BE George, T
   Islam, MS
   Dutta, AK
TI Standoff imaging of chemicals using IR spectroscopy
SO MICRO- AND NANOTECHNOLOGY SENSORS, SYSTEMS, AND APPLICATIONS III
SE Proceedings of SPIE
LA English
DT Proceedings Paper
CT Conference on Micro- and Nanotechnology Sensors, Systems, and
   Applications III
CY APR 25-29, 2011
CL Orlando, FL
SP SPIE
DE Standoff detection; IR spectroscopy; quantum cascade lasers; explosives
   detection; hyperspectral imaging
ID RESIDUES; LASER; SURFACES
AB Here we report on a standoff spectroscopic technique for identifying chemical residues on surfaces. A hand-held infrared camera was used in conjunction with a wavelength tunable mid-IR quantum cascade laser (QCL) to create hyperspectral image arrays of a target with an explosive residue on its surface. Spectral signatures of the explosive residue (RDX) were extracted from the hyperspectral image arrays and compared with a reference spectrum. Identification of RDX was achieved for residue concentrations of 20 mu g per cm(2) at a distance of 1.5 m, and for 5 mu g per cm(2) at a distance of 15 cm.
C1 [Morales-Rodriguez, Marissa E.; Senesac, Larry R.; Thundat, Thomas; Datskos, Panos G.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA.
RP Morales-Rodriguez, ME (reprint author), Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA.
EM datskospg@ornl.gov
NR 15
TC 6
Z9 7
U1 3
U2 9
PU SPIE-INT SOC OPTICAL ENGINEERING
PI BELLINGHAM
PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA
SN 0277-786X
BN 978-0-81948-605-9
J9 PROC SPIE
PY 2011
VL 8031
AR 80312D
DI 10.1117/12.885204
PG 8
WC Engineering, Electrical & Electronic; Nanoscience & Nanotechnology;
   Optics
SC Engineering; Science & Technology - Other Topics; Optics
GA BVG10
UT WOS:000291441400074
ER

PT J
AU Wilkins, MJ
   Callister, SJ
   Miletto, M
   Williams, KH
   Nicora, CD
   Lovley, DR
   Long, PE
   Lipton, MS
AF Wilkins, Michael J.
   Callister, Stephen J.
   Miletto, Marzia
   Williams, Kenneth H.
   Nicora, Carrie D.
   Lovley, Derek R.
   Long, Philip E.
   Lipton, Mary S.
TI Development of a biomarker for Geobacter activity and strain
   composition; Proteogenomic analysis of the citrate synthase protein
   during bioremediation of U(VI)
SO MICROBIAL BIOTECHNOLOGY
LA English
DT Article
ID BACTERIAL COMMUNITY STRUCTURE; CONTAMINATED AQUIFER; ACCURATE MASS;
   URANIUM; SUBSURFACE; EXPRESSION; SPECTROMETRY; GROUNDWATER; PROTEOMICS;
   NITRATE
AB Monitoring the activity of target microorganisms during stimulated bioremediation is a key problem for the development of effective remediation strategies. At the US Department of Energy's Integrated Field Research Challenge (IFRC) site in Rifle, CO, the stimulation of Geobacter growth and activity via subsurface acetate addition leads to precipitation of U(VI) from groundwater as U(IV). Citrate synthase (gltA) is a key enzyme in Geobacter central metabolism that controls flux into the TCA cycle. Here, we utilize shotgun proteomic methods to demonstrate that the measurement of gltA peptides can be used to track Geobacter activity and strain evolution during in situ biostimulation. Abundances of conserved gltA peptides tracked Fe(III) reduction and changes in U(VI) concentrations during biostimulation, whereas changing patterns of unique peptide abundances between samples suggested sample-specific strain shifts within the Geobacter population. Abundances of unique peptides indicated potential differences at the strain level between Fe(III)-reducing populations stimulated during in situ biostimulation experiments conducted a year apart at the Rifle IFRC. These results offer a novel technique for the rapid screening of large numbers of proteomic samples for Geobacter species and will aid monitoring of subsurface bioremediation efforts that rely on metal reduction for desired outcomes.
C1 [Wilkins, Michael J.; Callister, Stephen J.; Nicora, Carrie D.; Lipton, Mary S.] Pacific NW Natl Lab, Div Biol Sci, Richland, WA 99353 USA.
   [Miletto, Marzia; Lovley, Derek R.] Univ Massachusetts, Dept Microbiol, Amherst, MA 01002 USA.
   [Williams, Kenneth H.] Univ Calif Berkeley, Lawrence Berkeley Lab, Div Earth Sci, Berkeley, CA 94720 USA.
   [Long, Philip E.] Pacific NW Natl Lab, Energy & Environm Directorate, Richland, WA 99353 USA.
RP Wilkins, MJ (reprint author), Pacific NW Natl Lab, Div Biol Sci, Richland, WA 99353 USA.
EM michael.wilkins@pnl.gov
RI Wilkins, Michael/A-9358-2013; Long, Philip/F-5728-2013; Williams,
   Kenneth/O-5181-2014
OI Long, Philip/0000-0003-4152-5682; Williams, Kenneth/0000-0002-3568-1155
FU Battelle Memorial Institute [DE-AC05-76RL01830]; Biological and
   Environmental Research, Office of Science, US Department of Energy
FX Barbara Methe at the J. Craig Venter Institute is thanked for providing
   the metagenomic sequence used in this study. We also thank the city of
   Rifle, CO, the Colorado Department of Public Health and Environment, and
   the US Environmental Protection Agency, Region 8, for their cooperation
   in this study. Pacific Northwest National Laboratory is managed under
   contract DE-AC05-76RL01830 with Battelle Memorial Institute. Portions of
   this work were performed at the Environmental Molecular Sciences
   Laboratory, a DOE national scientific user facility located at the
   Pacific Northwest National Laboratory. This research was sponsored by
   the Environmental and Remediation Sciences Program, Biological and
   Environmental Research, Office of Science, US Department of Energy.
NR 27
TC 19
Z9 20
U1 2
U2 20
PU WILEY-BLACKWELL
PI MALDEN
PA COMMERCE PLACE, 350 MAIN ST, MALDEN 02148, MA USA
SN 1751-7907
J9 MICROB BIOTECHNOL
JI Microb. Biotechnol.
PD JAN
PY 2011
VL 4
IS 1
BP 55
EP 63
DI 10.1111/j.1751-7915.2010.00194.x
PG 9
WC Biotechnology & Applied Microbiology; Microbiology
SC Biotechnology & Applied Microbiology; Microbiology
GA 753BI
UT WOS:000289738800006
PM 21255372
ER

PT J
AU Zhang, XZ
   Zhang, YHP
AF Zhang, Xiao-Zhou
   Zhang, Y. -H. Percival
TI Simple, fast and high-efficiency transformation system for directed
   evolution of cellulase in Bacillus subtilis
SO MICROBIAL BIOTECHNOLOGY
LA English
DT Article
ID RECOMBINANT PROTEINS; ENZYMATIC-HYDROLYSIS; EXPRESSION; SECRETION;
   CONSTRUCTION; LIBRARIES; SELECTION; GENES; SITE; COMK
AB Bacillus subtilis can serve as a powerful platform for directed evolution, especially for secretory enzymes. However, cloning and transformation of a DNA mutant library in B. subtilis are not as easy as they are in Escherichia coli. For direct transformation of B. subtilis, here we developed a new protocol based on supercompetent cells prepared from the recombinant B. subtilis strain SCK6 and multimeric plasmids. This new protocol is simple (restriction enzyme-, phosphatase-and ligase-free), fast (i.e. 1 day) and of high efficiency (i.e. similar to 10(7) or similar to 10(4) transformants per mu g of multimeric plasmid or ligated plasmid DNA respectively). Supercompetent B. subtilis SCK6 cells were prepared by overexpression of the competence master regulator ComK that was induced by adding xylose. The DNA mutant library was generated through a two-round PCR: (i) the mutagenized DNA fragments were generated by error-prone PCR and linearized plasmids were made using high-fidelity PCR, and (ii) the multimeric plasmids were generated based on these two DNA templates by using overlap PCR. Both protein expression level and specific activity of glycoside hydrolase family 5 endoglucanse on regenerated amorphous cellulose were improved through this new system. To our limited knowledge, this study is the first report for enhancing secretory cellulase performance on insoluble cellulose.
C1 [Zhang, Xiao-Zhou; Zhang, Y. -H. Percival] Virginia Polytech Inst & State Univ, Dept Biol Syst Engn, Blacksburg, VA 24061 USA.
   [Zhang, Y. -H. Percival] Virginia Polytech Inst & State Univ, Inst Crit Technol & Appl Sci, Blacksburg, VA 24061 USA.
   [Zhang, Y. -H. Percival] BioEnergy Sci Ctr, Dept Energy, Oak Ridge, TN 37831 USA.
RP Zhang, YHP (reprint author), Virginia Polytech Inst & State Univ, Dept Biol Syst Engn, Blacksburg, VA 24061 USA.
EM ypzhang@vt.edu
FU DOE BioEnergy Science Center; Office of Biological and Environmental
   Research in the DOE Office of Science; USDA Bioprocessing and Biodesign
   Center; College of Agriculture and Life Sciences Biodesign and
   Bioprocessing Research Center at Virginia Tech; DuPont
FX This work was supported mainly by the DOE BioEnergy Science Center. The
   BioEnergy Science Center is a US Department of Energy Bioenergy Research
   Center supported by the Office of Biological and Environmental Research
   in the DOE Office of Science. This work was also partially supported by
   the USDA Bioprocessing and Biodesign Center, the College of Agriculture
   and Life Sciences Biodesign and Bioprocessing Research Center at
   Virginia Tech and the DuPont Young Professor Award. We thank Dr Daniel
   Zeigler from the Bacillus Genetic Stock Center for providing bacterial
   strains and plasmids.
NR 37
TC 41
Z9 47
U1 5
U2 48
PU WILEY-BLACKWELL
PI MALDEN
PA COMMERCE PLACE, 350 MAIN ST, MALDEN 02148, MA USA
SN 1751-7907
J9 MICROB BIOTECHNOL
JI Microb. Biotechnol.
PD JAN
PY 2011
VL 4
IS 1
BP 98
EP 105
DI 10.1111/j.1751-7915.2010.00230.x
PG 8
WC Biotechnology & Applied Microbiology; Microbiology
SC Biotechnology & Applied Microbiology; Microbiology
GA 753BI
UT WOS:000289738800011
PM 21255377
ER

PT B
AU Okinaka, RT
   Hill, KH
   Pearson, T
   Foster, JT
   Vogler, AJ
   Tuanyok, A
   Wagner, DM
   Keim, PS
AF Okinaka, Richard T.
   Hill, Karen H.
   Pearson, Talima
   Foster, Jeffrey T.
   Vogler, Amy J.
   Tuanyok, Apichai
   Wagner, David M.
   Keim, Paul S.
BE Budowle, B
   Schutzer, SE
   Breeze, RG
   Keim, PS
   Morse, SA
TI Forensic Analysis in Bacterial Pathogens
SO MICROBIAL FORENSICS, 2ND EDITION
LA English
DT Article; Book Chapter
ID TANDEM-REPEAT ANALYSIS; BURKHOLDERIA-PSEUDOMALLEI GENOME; AMERICAN
   YERSINIA-PESTIS; BACILLUS-ANTHRACIS; FRANCISELLA-TULARENSIS;
   CLOSTRIDIUM-BOTULINUM; GENETIC-RELATIONSHIPS; EVOLUTION; DIVERSITY;
   BRUCELLA
C1 [Okinaka, Richard T.; Pearson, Talima; Foster, Jeffrey T.; Vogler, Amy J.; Tuanyok, Apichai; Wagner, David M.; Keim, Paul S.] Univ Arizona, Ctr Microbial Genet & Genom, Flagstaff, AZ USA.
   [Hill, Karen H.] Los Alamos Natl Lab, Biosci Div, Los Alamos, NM USA.
   [Keim, Paul S.] Translat Genom Res Inst, Pathogen Genom Div, Flagstaff, AZ USA.
RP Okinaka, RT (reprint author), Univ Arizona, Ctr Microbial Genet & Genom, Flagstaff, AZ USA.
OI Foster, Jeffrey/0000-0001-8235-8564
NR 67
TC 1
Z9 1
U1 0
U2 0
PU ELSEVIER ACADEMIC PRESS INC
PI SAN DIEGO
PA 525 B STREET, SUITE 1900, SAN DIEGO, CA 92101-4495 USA
BN 978-0-12-382007-5; 978-0-12-382006-8
PY 2011
BP 259
EP 276
DI 10.1016/B978-0-12-382006-8.00016-5
PG 18
WC Biotechnology & Applied Microbiology; Medicine, Legal
SC Biotechnology & Applied Microbiology; Legal Medicine
GA BIE39
UT WOS:000327881100018
ER

PT B
AU Michael, JR
   Brewer, LN
   Kotula, PG
AF Michael, Joseph R.
   Brewer, Luke N.
   Kotula, Paul G.
BE Budowle, B
   Schutzer, SE
   Breeze, RG
   Keim, PS
   Morse, SA
TI Electron Beam-Based Methods for Bioforensic Investigations
SO MICROBIAL FORENSICS, 2ND EDITION
LA English
DT Article; Book Chapter
ID MULTIVARIATE STATISTICAL-ANALYSIS; RAY SPECTRAL IMAGES; X-RAY;
   BIOLOGICAL SAMPLES; ULTRAMICROTOMY; MICROANALYSIS; MICROSCOPY; SEM
C1 [Michael, Joseph R.; Kotula, Paul G.] Sandia Natl Labs, Mat Characterizat Dept, Albuquerque, NM 87185 USA.
   [Brewer, Luke N.] Sandia Natl Labs, Albuquerque, NM 87185 USA.
RP Michael, JR (reprint author), Sandia Natl Labs, Mat Characterizat Dept, POB 5800, Albuquerque, NM 87185 USA.
NR 28
TC 0
Z9 0
U1 0
U2 1
PU ELSEVIER ACADEMIC PRESS INC
PI SAN DIEGO
PA 525 B STREET, SUITE 1900, SAN DIEGO, CA 92101-4495 USA
BN 978-0-12-382007-5; 978-0-12-382006-8
PY 2011
BP 421
EP 447
DI 10.1016/B978-0-12-382006-8.00025-6
PG 27
WC Biotechnology & Applied Microbiology; Medicine, Legal
SC Biotechnology & Applied Microbiology; Legal Medicine
GA BIE39
UT WOS:000327881100027
ER

PT B
AU Wahl, KL
   Wunschel, DS
   Clowers, BH
AF Wahl, Karen L.
   Wunschel, David S.
   Clowers, Brian H.
BE Budowle, B
   Schutzer, SE
   Breeze, RG
   Keim, PS
   Morse, SA
TI Proteomics Development and Application for Bioforensics
SO MICROBIAL FORENSICS, 2ND EDITION
LA English
DT Article; Book Chapter
ID IONIZATION MASS-SPECTROMETRY; GROUP-B STREPTOCOCCUS; MICROBIAL
   FORENSICS; BACILLUS-SUBTILIS; YERSINIA-PESTIS; ELECTROSPRAY-IONIZATION;
   PROTEIN IDENTIFICATION; DIFFERENT MEDIA; HUMAN BLOOD; SPORES
C1 [Wahl, Karen L.; Wunschel, David S.; Clowers, Brian H.] Pacific NW Natl Lab, Richland, WA 99352 USA.
RP Wahl, KL (reprint author), Pacific NW Natl Lab, Richland, WA 99352 USA.
NR 45
TC 0
Z9 0
U1 0
U2 0
PU ELSEVIER ACADEMIC PRESS INC
PI SAN DIEGO
PA 525 B STREET, SUITE 1900, SAN DIEGO, CA 92101-4495 USA
BN 978-0-12-382007-5; 978-0-12-382006-8
PY 2011
BP 449
EP 460
DI 10.1016/B978-0-12-382006-8.00026-8
PG 12
WC Biotechnology & Applied Microbiology; Medicine, Legal
SC Biotechnology & Applied Microbiology; Legal Medicine
GA BIE39
UT WOS:000327881100028
ER

PT B
AU Slezak, T
   Gardner, S
   Allen, J
   Vitalis, E
   Torres, M
   Torres, C
   Jaing, C
AF Slezak, Tom
   Gardner, Shea
   Allen, Jonathan
   Vitalis, Elizabeth
   Torres, Marisa
   Torres, Clinton
   Jaing, Crystal
BE Budowle, B
   Schutzer, SE
   Breeze, RG
   Keim, PS
   Morse, SA
TI Design of Genomic Signatures for Pathogen Identification and
   Characterization
SO MICROBIAL FORENSICS, 2ND EDITION
LA English
DT Article; Book Chapter
ID DNA; EVOLUTION
C1 [Slezak, Tom; Gardner, Shea; Allen, Jonathan; Vitalis, Elizabeth; Torres, Marisa; Torres, Clinton; Jaing, Crystal] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA.
RP Slezak, T (reprint author), Lawrence Livermore Natl Lab, Livermore, CA 94550 USA.
NR 20
TC 0
Z9 0
U1 1
U2 1
PU ELSEVIER ACADEMIC PRESS INC
PI SAN DIEGO
PA 525 B STREET, SUITE 1900, SAN DIEGO, CA 92101-4495 USA
BN 978-0-12-382007-5; 978-0-12-382006-8
PY 2011
BP 493
EP 508
DI 10.1016/B978-0-12-382006-8.00029-3
PG 16
WC Biotechnology & Applied Microbiology; Medicine, Legal
SC Biotechnology & Applied Microbiology; Legal Medicine
GA BIE39
UT WOS:000327881100031
ER

PT B
AU Velsko, SP
AF Velsko, Stephan P.
BE Budowle, B
   Schutzer, SE
   Breeze, RG
   Keim, PS
   Morse, SA
TI Nonbiological Measurements on Biological Agents
SO MICROBIAL FORENSICS, 2ND EDITION
LA English
DT Article; Book Chapter
ID BACILLUS-ANTHRACIS SPORES; MASS-SPECTROMETRY; X-RAY; CHROMATOGRAPHIC
   METHOD; FORENSIC ANALYSIS; BACTERIAL-SPORES; SUBTILIS; SORPTION;
   CULTURE; MICROENCAPSULATION
C1 Lawrence Livermore Natl Lab, Livermore, CA 94550 USA.
RP Velsko, SP (reprint author), Lawrence Livermore Natl Lab, Livermore, CA 94550 USA.
NR 45
TC 0
Z9 0
U1 0
U2 0
PU ELSEVIER ACADEMIC PRESS INC
PI SAN DIEGO
PA 525 B STREET, SUITE 1900, SAN DIEGO, CA 92101-4495 USA
BN 978-0-12-382007-5; 978-0-12-382006-8
PY 2011
BP 509
EP 525
DI 10.1016/B978-0-12-382006-8.00030-X
PG 17
WC Biotechnology & Applied Microbiology; Medicine, Legal
SC Biotechnology & Applied Microbiology; Legal Medicine
GA BIE39
UT WOS:000327881100032
ER

PT B
AU Velsko, SP
AF Velsko, Stephan P.
BE Budowle, B
   Schutzer, SE
   Breeze, RG
   Keim, PS
   Morse, SA
TI Inferential Validation and Evidence Interpretation
SO MICROBIAL FORENSICS, 2ND EDITION
LA English
DT Article; Book Chapter
ID FORENSIC ANALYSIS; SPORES
C1 Lawrence Livermore Natl Lab, Livermore, CA 94550 USA.
RP Velsko, SP (reprint author), Lawrence Livermore Natl Lab, Livermore, CA 94550 USA.
NR 30
TC 0
Z9 0
U1 0
U2 0
PU ELSEVIER ACADEMIC PRESS INC
PI SAN DIEGO
PA 525 B STREET, SUITE 1900, SAN DIEGO, CA 92101-4495 USA
BN 978-0-12-382007-5; 978-0-12-382006-8
PY 2011
BP 527
EP 544
DI 10.1016/B978-0-12-382006-8.00031-1
PG 18
WC Biotechnology & Applied Microbiology; Medicine, Legal
SC Biotechnology & Applied Microbiology; Legal Medicine
GA BIE39
UT WOS:000327881100033
ER

PT B
AU Cao, YP
   Wu, CH
   Andersen, GL
   Holden, PA
AF Cao, Yiping
   Wu, Cindy H.
   Andersen, Gary L.
   Holden, Patricia A.
BE Hagedorn, C
   Blanch, AR
   Harwood, VJ
TI Community Analysis-Based Methods
SO MICROBIAL SOURCE TRACKING: METHODS, APPLICATIONS, AND CASE STUDIES
LA English
DT Article; Book Chapter
DE Community analysis; Multivariate statistical method; Spatial source
   tracking; TRFLP; PhyloChip; MST on a chip
ID 16S RIBOSOMAL-RNA; FRAGMENT-LENGTH-POLYMORPHISMS; PHOSPHOLIPID
   FATTY-ACID; HUMAN FECAL POLLUTION; ESCHERICHIA-COLI POPULATIONS;
   GRADIENT GEL-ELECTROPHORESIS; SOIL MICROBIAL COMMUNITIES; SALT-MARSH
   SEDIMENTS; SOURCE-TRACKING; BACTERIAL COMMUNITIES
AB Microbial communities are each a composite of populations whose presence and relative abundance in water or other environmental samples are a direct manifestation of environmental conditions, including the introduction of microbe-rich fecal material and factors promoting persistence of the microbes therein. As shown by culture-independent methods, different animal-host fecal microbial communities are distinctive, suggesting that their community profiles can be used to differentiate fecal samples and to potentially reveal the presence of host fecal material in environmental waters. Cross-comparisons of microbial communities from different hosts also reveal relative abundances of genetic groups that can be used to distinguish sources. In increasing order of their information richness, several community analysis methods hold promise for MST applications: phospholipid fatty acid (PLFA) analysis, denaturing gradient gel electrophoresis (DGGE), terminal restriction fragment length polymorphism (TRFLP), cloning/sequencing, and PhyloChip. Specific case studies involving TRFLP and PhyloChip approaches demonstrate the ability of community-based analyses of contaminated waters to confirm a diagnosis of water quality based on host-specific marker(s). The success of community-based MST for comprehensively confirming fecal sources relies extensively upon using appropriate multivariate statistical approaches. While community-based MST is still under evaluation and development as a primary diagnostic tool, results presented herein demonstrate its promise. Coupled with its inherently comprehensive ability to capture an unprecedented amount of microbiological data that is relevant to water quality, the tools for microbial community analysis are increasingly accessible, and community-based approaches have unparalleled potential for translation into rapid, perhaps real-time, monitoring platforms.
C1 [Cao, Yiping] So Calif Coastal Water Res Project, Costa Mesa, CA 92626 USA.
   [Wu, Cindy H.; Andersen, Gary L.] Univ Calif Berkeley, Lawrence Berkeley Lab, Berkeley, CA 94720 USA.
   [Holden, Patricia A.] Univ Calif Santa Barbara, Donald Bren Sch Environm Sci & Management, Santa Barbara, CA 93106 USA.
RP Cao, YP (reprint author), So Calif Coastal Water Res Project, 3535 Harbor Blvd,Suite 110, Costa Mesa, CA 92626 USA.
EM yipingc@sccwrp.org
RI Guan, Xiaokang/A-6675-2012
NR 103
TC 7
Z9 7
U1 0
U2 7
PU SPRINGER
PI NEW YORK
PA 233 SPRING STREET, NEW YORK, NY 10013, UNITED STATES
BN 978-1-4419-9385-4
PY 2011
BP 251
EP 282
DI 10.1007/978-1-4419-9386-1_11
D2 10.1007/978-1-4419-9386-1
PG 32
WC Environmental Sciences; Microbiology
SC Environmental Sciences & Ecology; Microbiology
GA BVR30
UT WOS:000292530800011
ER

PT S
AU Berman, GP
   Bishop, AR
   Chernobrod, BM
   Mohideen, U
AF Berman, Gennady P.
   Bishop, Alan R.
   Chernobrod, Boris M.
   Mohideen, Umar
BE Maher, MA
   Chiao, JC
   Resnick, PJ
TI IR Photodetector Based on an Optically Cooled Micromirror as a Light
   Pressure Sensor
SO MICROMACHINING AND MICROFABRICATION PROCESS TECHNOLOGY XVI
SE Proceedings of SPIE
LA English
DT Proceedings Paper
CT Conference on Micromachining and Microfabrication Process Technology XVI
CY JAN 25-27, 2011
CL San Francisco, CA
SP SPIE
DE infrared; terahertz; detector; micromechanical device; microcavity
ID RADIATION-PRESSURE
AB We consider mid-infrared (5 - 25 mu m), optically cooled detectors based on a microcantilever sensor of the radiation pressure. The significant enhancement of sensitivity is due the combination of low effective temperature (10 K), non-absorption detection and a high quality optical microcavity. Spectrometry applications are analyzed. It is shown that an optically cooled radiation pressure sensor potentially has an order of magnitude better sensitivity than the best conventional uncooled detectors.
C1 [Berman, Gennady P.; Bishop, Alan R.; Chernobrod, Boris M.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA.
RP Berman, GP (reprint author), Los Alamos Natl Lab, MS 213, Los Alamos, NM 87545 USA.
NR 5
TC 0
Z9 0
U1 0
U2 2
PU SPIE-INT SOC OPTICAL ENGINEERING
PI BELLINGHAM
PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA
SN 0277-786X
BN 978-0-8194-8463-5
J9 PROC SPIE
PY 2011
VL 7926
AR 792602
DI 10.1117/12.873646
PG 5
WC Nanoscience & Nanotechnology; Optics
SC Science & Technology - Other Topics; Optics
GA BYC58
UT WOS:000297977900001
ER

PT B
AU Ulrich, KU
   Veeramani, H
   Schofield, EJ
   Sharp, JO
   Suvorova, EI
   Stubbs, JE
   Lezama-Pacheco, JS
   Barrows, CJ
   Cerrato, JM
   Campbells, KM
   Yabusaki, SB
   Long, PE
   Bernier-Latmani, R
   Giammar, DE
   Bargar, JR
AF Ulrich, Kai-Uwe
   Veeramani, Harish
   Schofield, Eleanor J.
   Sharp, Jonathan O.
   Suvorova, Elena I.
   Stubbs, Joanne E.
   Lezama-Pacheco, Juan S.
   Barrows, Charles J.
   Cerrato, Jose M.
   Campbells, Kate M.
   Yabusaki, Steven B.
   Long, Philip E.
   Bernier-Latmani, Rizlan
   Giammar, Daniel E.
   Bargar, John R.
BE Rude, TR
   Freund, A
   Wolkersdorfer, C
TI Biostimulated uranium immobilization within aquifers-from bench scale to
   field experiments
SO MINE WATER - MANAGING THE CHALLENGES: PROCEEDINGS OF THE INTERNATIONAL
   MINE WATER ASSOCIATION CONGRESS 2011
LA English
DT Proceedings Paper
CT International-Mine-Water-Association Congress on Mine Water - Managing
   the Challenges
CY SEP 04-11, 2011
CL Aachen, GERMANY
SP RWTHAACHEN, Inst Hydrogeol, VORWEG, Lhoist, Cogent MODERNWATER, XROSSWATER LTD, GEHEN, DHI WASY, DMT, CAROLUS THERMEN, BAD AACHEN
DE uraninite; groundwater incubation; dissolution rate; corrosion
   mechanism; up-scaling
ID BIOGENIC URANINITE; U(VI) REDUCTION; UO2
AB In situ bioremediation of uranium-contaminated aquifers through microbially catalyzed reduction of mobile U(VI) species can only be successful if the U(IV) products are immobilized over long time-scales. Although uraninite is known for its low solubility and has been produced in nano-particulate form by several species of metal-and sulfate-reducing bacteria in laboratory studies, little is known about the stability of biogenic U(IV) in the subsurface. Using an up-scaling approach, we investigated the chemical and environmental stability of biogenic UO2 nano-solids. Our results show that diffusive limitations due to aquifer porosity and microstructure may retard uraninite corrosion. Corrosion was also retarded by adsorption or incorporation of manganese. On the other hand, U(VI) bioreduction in field sediments generated U(IV) that was more labile than biogenic UO2.
C1 [Veeramani, Harish; Sharp, Jonathan O.; Suvorova, Elena I.; Bernier-Latmani, Rizlan] Ecole Polytech Fed Lausanne, Environm Microbiol Lab, CH-1015 Lausanne, Switzerland.
   [Schofield, Eleanor J.; Stubbs, Joanne E.; Lezama-Pacheco, Juan S.; Bargar, John R.] Stanford Synchrotron Radiat Lightsource, Menlo Pk, CA USA.
   [Ulrich, Kai-Uwe; Barrows, Charles J.; Cerrato, Jose M.; Giammar, Daniel E.] Washington Univ, Dept Energy Environm & Chem Engn, St Louis, MO USA.
   [Campbells, Kate M.] US Geol Survey, Boulder, CO USA.
   [Yabusaki, Steven B.; Long, Philip E.] Pacific Northwest Natl Lab, Richland, WA USA.
   [Veeramani, Harish] Virginia Tech, Dept Geosci, Blacksburg, VA USA.
   [Schofield, Eleanor J.] Univ Kent, Sch Phys Sci, Canterbury, Kent, England.
   [Sharp, Jonathan O.] Colorado Sch Mines, Environm Sci & Engn, Golden, CO 80401 USA.
RP Ulrich, KU (reprint author), BGD Soil & Groundwater Lab, Tiergartenstr 48, D-01219 Dresden, Germany.
EM kulrich@bgd-gmbh.de
NR 20
TC 1
Z9 1
U1 0
U2 0
PU RWTH AACHEN UNIV, INST HYDROGEOLOGY
PI AACHEN
PA LOCHNERSTRASSE 4-20, AACHEN, 52064, GERMANY
BN 978-3-00-035543-1
PY 2011
BP 627
EP 632
PG 6
WC Mining & Mineral Processing; Water Resources
SC Mining & Mineral Processing; Water Resources
GA BG7KU
UT WOS:000391415200114
ER

PT B
AU Guo, HB
   Parks, JM
   Johs, A
   Smith, JC
AF Guo, Hao-Bo
   Parks, Jerry M.
   Johs, Alexander
   Smith, Jeremy C.
BE Comba, P
TI Mercury Detoxification by Bacteria: Simulations of Transcription
   Activation and Mercury-Carbon Bond Cleavage
SO MODELING OF MOLECULAR PROPERTIES
LA English
DT Article; Book Chapter
ID HG-C BOND; ORGANOMERCURIAL LYASE; CRYSTAL-STRUCTURE; MERR FAMILY;
   MECHANISM; DNA; DYNAMICS; METAL; RESISTANCE; REGULATORS
C1 [Guo, Hao-Bo; Parks, Jerry M.; Smith, Jeremy C.] UT ORNL Ctr Mol Biophys, Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA.
   [Johs, Alexander] Oak Ridge Natl Lab, Div Environm Sci, Oak Ridge, TN 37831 USA.
RP Guo, HB (reprint author), UT ORNL Ctr Mol Biophys, Oak Ridge Natl Lab, POB 2008, Oak Ridge, TN 37831 USA.
OI Smith, Jeremy/0000-0002-2978-3227; Guo, Hao-Bo/0000-0003-1321-1758
NR 40
TC 0
Z9 0
U1 0
U2 1
PU WILEY-V C H VERLAG GMBH
PI WEINHEIM
PA PAPPELALLEE 3, W-69469 WEINHEIM, GERMANY
BN 978-3-527-63642-6; 978-3-527-33021-8
PY 2011
BP 311
EP 324
D2 10.1002/9783527636402
PG 14
WC Chemistry, Multidisciplinary
SC Chemistry
GA BA9QA
UT WOS:000339713300021
ER

PT J
AU Grammatikopoulos, P
   Bacon, DJ
   Osetsky, YN
AF Grammatikopoulos, P.
   Bacon, D. J.
   Osetsky, Yu N.
TI The influence of interaction geometry on the obstacle strength of voids
   and copper precipitates in iron
SO MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING
LA English
DT Article
ID 111 SCREW DISLOCATION; FE-CU ALLOY; ALPHA-IRON; COMPUTER-SIMULATION;
   MOLECULAR-DYNAMICS; CORE STRUCTURE; MECHANISMS; METALS; BCC; MATRIX
AB Interaction between a 1/2 < 1 1 1 > {1 1 0} edge dislocation and voids or coherent bcc Cu precipitates (diameter D = 2 or 4 nm) in Fe with their centre displaced by +/-Delta z from the dislocation glide plane is investigated by computer simulation for temperature T = 0 to 450 K. Voids provide the highest critical stress, tau(c), when Delta z = 0. The dislocation climbs up on release when Delta z >= 0, but down when Delta z < 0. Void-surface facets influence the sense of climb. There is no correspondence between tau(c) and the sense or magnitude of climb. 2 nm precipitates give highest tau(c) when Delta z < 0 and lowest when Delta z > 0, due to a combination of the modulus difference and size misfit between bcc Cu and Fe. 4 nm precipitates are partially transformed to fcc structure by the dislocation when T <= 300K and Delta z >= 0. Surprisingly, the transformed fraction of Cu at low T is highest for Delta z = D/2, due to the compressive field of the dislocation. The geometries that produce large transformed fractions result in the lowest tau(c), in contrast to expectation from previous studies.
C1 [Grammatikopoulos, P.; Bacon, D. J.] Univ Liverpool, Dept Engn, Liverpool L69 3GH, Merseyside, England.
   [Osetsky, Yu N.] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA.
RP Grammatikopoulos, P (reprint author), Univ Liverpool, Dept Engn, Brownlow Hill, Liverpool L69 3GH, Merseyside, England.
RI Grammatikopoulos, Panagiotis/G-2511-2015; 
OI Grammatikopoulos, Panagiotis/0000-0002-0057-6339; Osetskiy,
   Yury/0000-0002-8109-0030
FU UK Engineering and Physical Sciences Research Council [GR/S81162/01];
   Division of Materials Sciences and Engineering, US Department of Energy
FX This work was supported by a research studentship for PG from grant
   GR/S81162/01 from the UK Engineering and Physical Sciences Research
   Council; and partly by the Division of Materials Sciences and
   Engineering, US Department of Energy (YO).
NR 28
TC 3
Z9 3
U1 3
U2 17
PU IOP PUBLISHING LTD
PI BRISTOL
PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND
SN 0965-0393
J9 MODEL SIMUL MATER SC
JI Model. Simul. Mater. Sci. Eng.
PD JAN
PY 2011
VL 19
IS 1
AR 015004
DI 10.1088/0965-0393/19/1/015004
PG 15
WC Materials Science, Multidisciplinary; Physics, Applied
SC Materials Science; Physics
GA 695NT
UT WOS:000285379000004
ER

PT S
AU Wong, E
   Wei, CL
AF Wong, Eleanor
   Wei, Chia-Lin
BE Cheng, XD
   Blumenthal, RM
TI Genome-Wide Distribution of DNA Methylation at Single-Nucleotide
   Resolution
SO MODIFICATIONS OF NUCLEAR DNA AND ITS REGULATORY PROTEINS
SE Progress in Molecular Biology and Translational Science
LA English
DT Review; Book Chapter
ID EMBRYONIC STEM-CELLS; HISTONE-MODIFICATION; GENE-EXPRESSION; MAMMALIAN
   DNA; CANCER-CELLS; 5-HYDROXYMETHYLCYTOSINE; HYPOMETHYLATION;
   ARABIDOPSIS; PROMOTERS; ALIGNMENT
C1 [Wong, Eleanor; Wei, Chia-Lin] Genome Inst Singapore, Singapore, Singapore.
   [Wong, Eleanor; Wei, Chia-Lin] Natl Univ Singapore, Dept Biol Sci, Singapore 117548, Singapore.
   [Wei, Chia-Lin] Joint Genome Inst, Dept Genome Technol, Oakland, CA USA.
RP Wong, E (reprint author), Genome Inst Singapore, Singapore, Singapore.
NR 73
TC 2
Z9 5
U1 0
U2 0
PU ELSEVIER ACADEMIC PRESS INC
PI SAN DIEGO
PA 525 B STREET, SUITE 1900, SAN DIEGO, CA 92101-4495 USA
SN 1877-1173
BN 978-0-12-387685-0
J9 PROG MOL BIOL TRANSL
JI Prog. Molec. Biol. Transl. Sci.
PY 2011
VL 101
BP 459
EP 477
DI 10.1016/B978-0-12-387685-0.00015-9
PG 19
WC Biochemistry & Molecular Biology
SC Biochemistry & Molecular Biology
GA BUS52
UT WOS:000290238400015
PM 21507362
ER

PT J
AU Guisinger, MM
   Kuehl, JV
   Boore, JL
   Jansen, RK
AF Guisinger, Mary M.
   Kuehl, Jennifer V.
   Boore, Jeffrey L.
   Jansen, Robert K.
TI Extreme Reconfiguration of Plastid Genomes in the Angiosperm Family
   Geraniaceae: Rearrangements, Repeats, and Codon Usage
SO MOLECULAR BIOLOGY AND EVOLUTION
LA English
DT Article
DE plastid genomics; molecular evolution; Geraniaceae; Erodium; Geranium;
   Monsonia
ID TRANSFER-RNA GENES; MITOCHONDRIAL SUBSTITUTION RATES; COMPLETE
   NUCLEOTIDE-SEQUENCE; WHEAT CHLOROPLAST DNA; RICE ORYZA-SATIVA; INVERTED
   REPEAT; INTERMOLECULAR RECOMBINATION; HOMOLOGOUS RECOMBINATION;
   TRACHELIUM-CAERULEUM; STRUCTURAL FEATURES
AB Geraniaceae plastid genomes (plastomes) have experienced a remarkable number of genomic changes. The plastomes of Erodium texanum, Geranium palmatum, and Monsonia speciosa were sequenced and compared with other rosids and the previously published Pelargonium hortorum plastome. Geraniaceae plastomes were found to be highly variable in size, gene content and order, repetitive DNA, and codon usage. Several unique plastome rearrangements include the disruption of two highly conserved operons (S10 and rps2-atpA), and the inverted repeat (IR) region in M. speciosa does not contain all genes in the ribosomal RNA operon. The sequence of M. speciosa is unusually small (128,787 bp); among angiosperm plastomes sequenced to date, only those of nonphotosynthetic species and those that have lost one IR copy are smaller. In contrast, the plastome of P. hortorum is the largest, at 217,942 bp. These genomes have experienced numerous gene and intron losses and partial and complete gene duplications. Some of the losses are shared throughout the family (e.g., trnT-GGU and the introns of rps16 and rpl16); however, other losses are homoplasious (e.g., trnG-UCC intron in G. palmatum and M. speciosa). IR length is also highly variable. The IR in P. hortorum was previously shown to be greatly expanded to 76 kb, and the IR is lost in E. texanum and reduced in G. palmatum (11 kb) and M. speciosa (7 kb). Geraniaceae plastomes contain a high frequency of large repeats (> 100 bp) relative to other rosids. Within each plastome, repeats are often located at rearrangement end points and many repeats shared among the four Geraniaceae flank rearrangement end points. GC content is elevated in the genomes and also in coding regions relative to other rosids. Codon usage per amino acid and GC content at third position sites are significantly different for Geraniaceae protein-coding sequences relative to other rosids. Our findings suggest that relaxed selection and/or mutational biases lead to increased GC content, and this in turn altered codon usage. We propose that increases in genomic rearrangements, repetitive DNA, nucleotide substitutions, and GC content may be caused by relaxed selection resulting from improper DNA repair.
C1 [Guisinger, Mary M.; Jansen, Robert K.] Univ Texas Austin, Sect Integrat Biol, Austin, TX 78712 USA.
   [Guisinger, Mary M.] Univ Calif Berkeley, Dept Plant Microbial Biol, Berkeley, CA 94720 USA.
   [Kuehl, Jennifer V.; Boore, Jeffrey L.] Lawrence Berkeley Natl Lab, Walnut Creek, CA USA.
   [Kuehl, Jennifer V.; Boore, Jeffrey L.] DOE Joint Genome Inst, Walnut Creek, CA USA.
   [Boore, Jeffrey L.] Genome Project Solut, Hercules, CA USA.
   [Boore, Jeffrey L.] Univ Calif Berkeley, Dept Integrat Biol, Berkeley, CA 94720 USA.
RP Guisinger, MM (reprint author), Univ Texas Austin, Sect Integrat Biol, Austin, TX 78712 USA.
EM maryguisinger@berkeley.edu
RI Guisinger, Mary/E-9790-2010
FU National Science Foundation [DEB-0717372, DGE-0114387]
FX Support for this work was provided by the National Science Foundation
   (DEB-0717372 to R.K.J.) and NSF Integrative Graduate Education and
   Research Traineeship Grant (DGE-0114387 to M. M. G.). The authors thank
   Zhengqiu Cai for repeat analysis Perl scripts; Mao-Lun Weng, Chris
   Blazier, Tracey Ruhlman, Cynthia Londeore, Pamela R. Steele, Rosemarie
   Haberle, and two anonymous reviewers for careful review of this
   manuscript; Tracey Ruhlman for sharing unpublished data on reverse
   transcription polymerase chain reaction and Northern blot analyses of
   rpoA in Pelargonium hortorum; and Robin Parer at Geraniaceae.com for
   supplying plant material.
NR 102
TC 83
Z9 87
U1 1
U2 32
PU OXFORD UNIV PRESS
PI OXFORD
PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND
SN 0737-4038
J9 MOL BIOL EVOL
JI Mol. Biol. Evol.
PD JAN
PY 2011
VL 28
IS 1
BP 583
EP 600
DI 10.1093/molbev/msq229
PG 18
WC Biochemistry & Molecular Biology; Evolutionary Biology; Genetics &
   Heredity
SC Biochemistry & Molecular Biology; Evolutionary Biology; Genetics &
   Heredity
GA 696CD
UT WOS:000285418600057
PM 20805190
ER

PT J
AU Szarowicz, SE
   Friedlander, A
AF Szarowicz, S. E.
   Friedlander, A.
TI Bacillus anthracis Stimulates the Formation of Neutrophil Extracellular
   Traps
SO MOLECULAR BIOLOGY OF THE CELL
LA English
DT Meeting Abstract
CT Annual Meeting of the American-Society-for-Cell-Biology (ASCB)
CY DEC 03-07, 2011
CL Denver, CO
SP Amer Soc Cell Biol (ASCB)
C1 [Szarowicz, S. E.] USAMRIID ORISE, Ft Detrick, MD USA.
   [Friedlander, A.] USAMRIID, Ft Detrick, MD USA.
NR 0
TC 0
Z9 0
U1 0
U2 1
PU AMER SOC CELL BIOLOGY
PI BETHESDA
PA 8120 WOODMONT AVE, STE 750, BETHESDA, MD 20814-2755 USA
SN 1059-1524
J9 MOL BIOL CELL
JI Mol. Biol. Cell
PY 2011
VL 22
MA 758
PG 1
WC Cell Biology
SC Cell Biology
GA 961YM
UT WOS:000305505501311
ER

PT J
AU Torres-Garcia, W
   Brown, SD
   Johnson, RH
   Zhang, WW
   Runger, GC
   Meldrum, DR
AF Torres-Garcia, Wandaliz
   Brown, Steven D.
   Johnson, Roger H.
   Zhang, Weiwen
   Runger, George C.
   Meldrum, Deirdre R.
TI Integrative analysis of transcriptomic and proteomic data of Shewanella
   oneidensis: missing value imputation using temporal datasets
SO MOLECULAR BIOSYSTEMS
LA English
DT Article
ID MESSENGER-RNA EXPRESSION; GEL-BASED PROTEOMICS; DESULFOVIBRIO-VULGARIS;
   MICROARRAY DATA; PROTEIN IDENTIFICATION; QUANTITATIVE-ANALYSIS;
   COMPARATIVE GENOMICS; UNDETECTED PROTEINS; PREDICT ABUNDANCE;
   TIME-SERIES
AB Despite significant improvements in recent years, proteomic datasets currently available still suffer from large number of missing values. Integrative analyses based upon incomplete proteomic and transcriptomic datasets could seriously bias the biological interpretation. In this study, we applied a non-linear data-driven stochastic gradient boosted trees (GBT) model to impute missing proteomic values using a temporal transcriptomic and proteomic dataset of Shewanella oneidensis. In this dataset, genes' expression was measured after the cells were exposed to 1 mM potassium chromate for 5, 30, 60, and 90 min, while protein abundance was measured for 45 and 90 min. With the ultimate objective to impute protein values for experimentally undetected samples at 45 and 90 min, we applied a serial set of algorithms to capture relationships between temporal gene and protein expression. This work follows four main steps: (1) a quality control step for gene expression reliability, (2) mRNA imputation, (3) protein prediction, and (4) validation. Initially, an S control chart approach is performed on gene expression replicates to remove unwanted variability. Then, we focused on the missing measurements of gene expression through a nonlinear Smoothing Splines Curve Fitting. This method identifies temporal relationships among transcriptomic data at different time points and enables imputation of mRNA abundance at 45 min. After mRNA imputation was validated by biological constrains (i.e. operons), we used a data-driven GBT model to impute protein abundance for the proteins experimentally undetected in the 45 and 90 min samples, based on relevant predictors such as temporal mRNA gene expression data and cellular functional roles. The imputed protein values were validated using biological constraints such as operon and pathway information through a permutation test to investigate whether dispersion measures are indeed smaller for known biological groups than for any set of random genes. Finally, we demonstrated that such missing value imputation improved characterization of the temporal response of S. oneidensis to chromate.
C1 [Torres-Garcia, Wandaliz; Johnson, Roger H.; Zhang, Weiwen; Meldrum, Deirdre R.] Arizona State Univ, Ctr Biosignatures Discovery Automat, Biodesign Inst, Tempe, AZ 85287 USA.
   [Torres-Garcia, Wandaliz; Runger, George C.] Arizona State Univ, Sch Comp Informat & Decis Syst Engn, Tempe, AZ 85287 USA.
   [Brown, Steven D.] Oak Ridge Natl Lab, Div Environm Sci, Oak Ridge, TN 37831 USA.
RP Zhang, WW (reprint author), Arizona State Univ, Ctr Biosignatures Discovery Automat, Biodesign Inst, Tempe, AZ 85287 USA.
EM Weiwen.Zhang@asu.edu; George.Runger@asu.edu
RI MLSC, Colletion/B-3912-2013; Brown, Steven/A-6792-2011
OI Brown, Steven/0000-0002-9281-3898
FU National Human Genome Research Institute (NHGRI) Center of Excellence in
   Genomic Sciences of the National Institutes of Health (NIH) [5 P50
   HG002360]; National Science Foundation (NSF) from the Division of
   Graduate Education [NSF/DGE 0538701]; US Department of Energy Office of
   Science, Biological and Environmental Research; US Department of Energy
   [DE-AC05-00OR22725]
FX Funding: the work is supported by the National Human Genome Research
   Institute (NHGRI) Center of Excellence in Genomic Sciences (Grant No. 5
   P50 HG002360) of the National Institutes of Health (NIH) and by the
   National Science Foundation (NSF) GK-12 "Down to Earth Science'' project
   from the Division of Graduate Education (Grant NSF/DGE 0538701). Data
   used in this research were from a project sponsored by the US Department
   of Energy Office of Science, Biological and Environmental Research. The
   Oak Ridge National Laboratory is managed by UT-Battelle, LLC, for the US
   Department of Energy under contract DE-AC05-00OR22725.
NR 47
TC 6
Z9 6
U1 1
U2 14
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1742-206X
J9 MOL BIOSYST
JI Mol. Biosyst.
PY 2011
VL 7
IS 4
BP 1093
EP 1104
DI 10.1039/c0mb00260g
PG 12
WC Biochemistry & Molecular Biology
SC Biochemistry & Molecular Biology
GA 734JB
UT WOS:000288329300016
PM 21212895
ER

PT J
AU Bigelow, DJ
   Squier, TC
AF Bigelow, Diana J.
   Squier, Thomas C.
TI Thioredoxin-dependent redox regulation of cellular signaling and stress
   response through reversible oxidation of methionines
SO MOLECULAR BIOSYSTEMS
LA English
DT Review
ID MEMBRANE CA-ATPASE; OPPOSING GLOBULAR DOMAINS; CALMODULIN-BINDING
   DOMAIN; SULFOXIDE REDUCTASE; OXIDIZED CALMODULIN; NITRIC-OXIDE;
   VERTEBRATE CALMODULIN; MALATE-DEHYDROGENASE; COOPERATIVE BINDING;
   TERMINAL DOMAIN
AB The sensitive oxidations of sulfur containing amino acids (i.e., cysteines and methionines) commonly control protein function, and act as important signaling mechanisms to modify metabolic responses to environmental stressors. Mechanisms associated with cysteine oxidation to form sulfenic acid and disulfides (i.e., cystine and glutathione adducts), and their reversibility through thioredoxin-dependent mechanisms, are broadly appreciated as important regulatory mechanisms that control the function of a range of different proteins. Less commonly understood are the cellular consequences of methionine oxidation to form methionine sulfoxide, as the structural requirements for their thioredoxin-dependent reduction by methionine sulfoxide reductases limit the reversibility of methionine oxidation to sequences within surface exposed and conformationally disordered regions of proteins. Surface exposed methionines are commonly involved in molecular recognition between transient protein signaling complexes, where their oxidation disrupts productive protein-protein interactions linked to a range of cellular responses. Such a signaling protein is calmodulin, which represents an early and central point in calcium signaling pathways important to stress responses in plants. We describe recent work elucidating fundamental mechanisms of reversible methionine oxidation within calmodulin, including the physical basis for differences in the sensitivity of individual methionines within plant and animal calmodulin to reactive oxygen species (ROS), the structural and functional consequences of their oxidation, and the interactions of oxidized calmodulin with methionine sulfoxide reductase enzymes. It is suggested that, in combination with high-throughput proteomic methods and current generation informatics tools, these mechanistic insights permit useful predictions of oxidatively sensitive signaling proteins that act as redox and stress sensors in response to methionine oxidation.
C1 [Bigelow, Diana J.; Squier, Thomas C.] Pacific NW Natl Lab, Fundamental & Computat Sci Directorate, Div Biol, Cell Biol & Biochem Grp, Richland, WA 99352 USA.
RP Bigelow, DJ (reprint author), Pacific NW Natl Lab, Fundamental & Computat Sci Directorate, Div Biol, Cell Biol & Biochem Grp, POB 999,MS P7-56, Richland, WA 99352 USA.
EM thomas.squier@pnl.gov; diana.bigelow@pnl.gov
FU U.S. Department of Energy Office of Biological and Environmental
   Research; DOE [DE-AC05-76 L0 1830]
FX Supported by the Genome Science Program of the U.S. Department of Energy
   Office of Biological and Environmental Research. Pacific Northwest
   National Laboratory is operated by Battelle for the DOE under Contract
   DE-AC05-76 L0 1830.
NR 98
TC 20
Z9 20
U1 2
U2 23
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1742-206X
J9 MOL BIOSYST
JI Mol. Biosyst.
PY 2011
VL 7
IS 7
BP 2101
EP 2109
DI 10.1039/c1mb05081h
PG 9
WC Biochemistry & Molecular Biology
SC Biochemistry & Molecular Biology
GA 776TC
UT WOS:000291559900001
PM 21594273
ER

PT J
AU McDermott, JE
   Oehmen, CS
   McCue, LA
   Hill, E
   Choi, DM
   Stockel, J
   Liberton, M
   Pakrasi, HB
   Sherman, LA
AF McDermott, Jason E.
   Oehmen, Christopher S.
   McCue, Lee Ann
   Hill, Eric
   Choi, Daniel M.
   Stoeckel, Jana
   Liberton, Michelle
   Pakrasi, Himadri B.
   Sherman, Louis A.
TI A model of cyclic transcriptomic behavior in the cyanobacterium
   Cyanothece sp ATCC 51142
SO MOLECULAR BIOSYSTEMS
LA English
DT Article
ID NITROGEN-FIXING CYANOBACTERIA; CIRCADIAN GENE-EXPRESSION; SYNECHOCYSTIS
   SP PCC-6803; SP STRAIN ATCC-51142; LIGHT-DARK; NETWORK; ANABAENA;
   GROWTH; RHYTHMS; CLOCK
AB Systems biology attempts to reconcile large amounts of disparate data with existing knowledge to provide models of functioning biological systems. The cyanobacterium Cyanothece sp. ATCC 51142 is an excellent candidate for such systems biology studies because: (i) it displays tight functional regulation between photosynthesis and nitrogen fixation; (ii) it has robust cyclic patterns at the genetic, protein and metabolomic levels; and (iii) it has potential applications for bioenergy production and carbon sequestration. We have represented the transcriptomic data from Cyanothece 51142 under diurnal light/dark cycles as a high-level functional abstraction and describe development of a predictive in silico model of diurnal and circadian behavior in terms of regulatory and metabolic processes in this organism. We show that incorporating network topology into the model improves performance in terms of our ability to explain the behavior of the system under new conditions. The model presented robustly describes transcriptomic behavior of Cyanothece 51142 under different cyclic and non-cyclic growth conditions, and represents a significant advance in the understanding of gene regulation in this important organism.
C1 [McDermott, Jason E.; Oehmen, Christopher S.; McCue, Lee Ann; Choi, Daniel M.] Pacific NW Natl Lab, Computat Biol & Bioinformat Grp, Richland, WA 99352 USA.
   [Stoeckel, Jana; Liberton, Michelle; Pakrasi, Himadri B.] Washington Univ, Dept Biol, St Louis, MO 63130 USA.
   [Sherman, Louis A.] Purdue Univ, Dept Biol Sci, W Lafayette, IN 47907 USA.
RP McDermott, JE (reprint author), Pacific NW Natl Lab, Computat Biol & Bioinformat Grp, MSIN J4-33,902 Battelle Blvd,POB 999, Richland, WA 99352 USA.
EM Jason.McDermott@pnl.gov
OI McCue, Lee Ann/0000-0003-4456-517X; McDermott, Jason/0000-0003-2961-2572
FU U.S. Department of Energy's Office of Biological and Environmental
   Research (BER)
FX We would like to thank Jorg Toepel for his effort in generating some of
   the microarray data. This work is part of a Membrane Biology EMSL
   Scientific Grand Challenge project at the W.R. Wiley Environmental
   Molecular Sciences Laboratory, a national scientific user facility
   sponsored by U.S. Department of Energy's Office of Biological and
   Environmental Research (BER) program located at Pacific Northwest
   National Laboratory (PNNL). PNNL is operated for the U.S. Department of
   Energy by Battelle.
NR 57
TC 12
Z9 12
U1 0
U2 9
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1742-206X
EI 1742-2051
J9 MOL BIOSYST
JI Mol. Biosyst.
PY 2011
VL 7
IS 8
BP 2407
EP 2418
DI 10.1039/c1mb05006k
PG 12
WC Biochemistry & Molecular Biology
SC Biochemistry & Molecular Biology
GA 795HS
UT WOS:000292965900010
PM 21698331
ER

PT J
AU Chylek, LA
   Hu, B
   Blinov, ML
   Emonet, T
   Faeder, JR
   Goldstein, B
   Gutenkunst, RN
   Haugh, JM
   Lipniacki, T
   Posner, RG
   Yang, J
   Hlavacek, WS
AF Chylek, Lily A.
   Hu, Bin
   Blinov, Michael L.
   Emonet, Thierry
   Faeder, James R.
   Goldstein, Byron
   Gutenkunst, Ryan N.
   Haugh, Jason M.
   Lipniacki, Tomasz
   Posner, Richard G.
   Yang, Jin
   Hlavacek, William S.
TI Guidelines for visualizing and annotating rule-based models
SO MOLECULAR BIOSYSTEMS
LA English
DT Article
ID FC-EPSILON-RI; DETAILED MATHEMATICAL-MODEL; HIGH-AFFINITY RECEPTOR;
   SYSTEMS BIOLOGY; COMBINATORIAL COMPLEXITY; BIOCHEMICAL SYSTEMS;
   SIGNAL-TRANSDUCTION; POSTTRANSLATIONAL MODIFICATIONS; STOCHASTIC
   SIMULATION; EARLY EVENTS
AB Rule-based modeling provides a means to represent cell signaling systems in a way that captures site-specific details of molecular interactions. For rule-based models to be more widely understood and (re) used, conventions for model visualization and annotation are needed. We have developed the concepts of an extended contact map and a model guide for illustrating and annotating rule-based models. An extended contact map represents the scope of a model by providing an illustration of each molecule, molecular component, direct physical interaction, post-translational modification, and enzyme-substrate relationship considered in a model. A map can also illustrate allosteric effects, structural relationships among molecular components, and compartmental locations of molecules. A model guide associates elements of a contact map with annotation and elements of an underlying model, which may be fully or partially specified. A guide can also serve to document the biological knowledge upon which a model is based. We provide examples of a map and guide for a published rule-based model that characterizes early events in IgE receptor (Fc epsilon RI) signaling. We also provide examples of how to visualize a variety of processes that are common in cell signaling systems but not considered in the example model, such as ubiquitination. An extended contact map and an associated guide can document knowledge of a cell signaling system in a form that is visual as well as executable. As a tool for model annotation, a map and guide can communicate the content of a model clearly and with precision, even for large models.
C1 [Chylek, Lily A.; Hu, Bin; Goldstein, Byron; Hlavacek, William S.] Los Alamos Natl Lab, Theoret Biol & Biophys Grp, Div Theoret, Los Alamos, NM 87545 USA.
   [Hu, Bin; Hlavacek, William S.] Univ New Mexico, Dept Biol, Albuquerque, NM 87131 USA.
   [Blinov, Michael L.] Univ Connecticut, Ctr Hlth, Ctr Cell Anal & Modeling, Farmington, CT 06030 USA.
   [Emonet, Thierry] Yale Univ, Dept Mol Cellular & Dev Biol, New Haven, CT 06520 USA.
   [Faeder, James R.] Univ Pittsburgh, Sch Med, Dept Computat & Syst Biol, Pittsburgh, PA 15260 USA.
   [Gutenkunst, Ryan N.] Univ Arizona, Dept Mol & Cellular Biol, Tucson, AZ 85721 USA.
   [Haugh, Jason M.] N Carolina State Univ, Dept Chem & Biomol Engn, Raleigh, NC 27606 USA.
   [Lipniacki, Tomasz] Polish Acad Sci, Inst Fundamental Technol Res, PL-02106 Warsaw, Poland.
   [Posner, Richard G.; Hlavacek, William S.] Translat Genom Res Inst, Clin Translat Res Div, Scottsdale, AZ 85259 USA.
   [Yang, Jin] Chinese Acad Sci, Shanghai Inst Biol Sci, Max Planck Soc Partner Inst Computat Biol, Shanghai 200031, Peoples R China.
RP Hlavacek, WS (reprint author), Los Alamos Natl Lab, Theoret Biol & Biophys Grp, Div Theoret, POB 1663, Los Alamos, NM 87545 USA.
OI Lipniacki, Tomasz/0000-0002-3488-2561; Haugh, Jason/0000-0002-2476-4027;
   Hlavacek, William/0000-0003-4383-8711
FU National Institutes of Health [GM076570, GM085273, GM035556]; DOE
   [DE-AC52-06NA25396]
FX This work was supported by National Institutes of Health grants
   GM076570, GM085273, and GM035556 and DOE contract DE-AC52-06NA25396. We
   thank Dipak Barua, James A. Cahill, Matthew S. Creamer, Jerome Feret,
   Justin S. Hogg, Sarah E. Huff, Garrit Jentsch, Kurt W. Kohn, Augustin
   Luna, Katie R. Martin, Michael I. Monine, John A. P. Sekar, Michael W.
   Sneddon, and Edward C. Stites for helpful discussions.
NR 99
TC 20
Z9 20
U1 0
U2 11
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1742-206X
J9 MOL BIOSYST
JI Mol. Biosyst.
PY 2011
VL 7
IS 10
BP 2779
EP 2795
DI 10.1039/c1mb05077j
PG 17
WC Biochemistry & Molecular Biology
SC Biochemistry & Molecular Biology
GA 815VJ
UT WOS:000294557800006
PM 21647530
ER

PT J
AU Baran, R
   Bowen, BP
   Northen, TR
AF Baran, Richard
   Bowen, Benjamin P.
   Northen, Trent R.
TI Untargeted metabolic footprinting reveals a surprising breadth of
   metabolite uptake and release by Synechococcus sp. PCC 7002
SO MOLECULAR BIOSYSTEMS
LA English
DT Article
ID AMINO-ACID-TRANSPORT; CYANOBACTERIUM; GLUCOSYLGLYCEROL; IDENTIFICATION;
   PROCHLOROCOCCUS; BIOSYNTHESIS; BIOLOGY; GROWTH
AB Cyanobacteria are important primary producers in diverse ecosystems, yet little is known about the extent of their metabolic interactions with the environment. We have used an integrated, untargeted metabolic footprinting approach to systematically evaluate the uptake and release of metabolites between a model marine cyanobacterium Synechococcus sp. PCC 7002 and different growth media. It was found that 47 out of 202 detected metabolites were consumed, and an additional 55 metabolites were released by the cells. Surprisingly, Synechococcus was found to uptake a great diversity of metabolites dominant in and specific to its own metabolite extract including histidine betaine (hercynine), gamma-glutamyl phenylalanine and a hexosamine-based trisaccharide. This provides Synechococcus a mechanism to benefit from the lysis of part of their population (i.e. due to environmental stress or predation). Additionally, stable isotope probing was used to show that adenine and glutamate are actively metabolized following uptake. A significant turnover of glucosylglycerol, a cyanobacterial compatible solute, as opposed to a negligible turnover of the hexosamine-based trisaccharide were also observed using stable isotope probing. The untargeted metabolic footprinting approach used in this study is generally applicable to investigate metabolic interactions of microorganisms with the environment and may prove useful to construct microbial community foodwebs.
C1 [Baran, Richard; Bowen, Benjamin P.; Northen, Trent R.] Univ Calif Berkeley, Lawrence Berkeley Lab, Div Life Sci, Berkeley, CA 94720 USA.
RP Northen, TR (reprint author), Univ Calif Berkeley, Lawrence Berkeley Lab, Div Life Sci, 1 Cyclotron Rd,MS 84R0171, Berkeley, CA 94720 USA.
EM trnorthen@lbl.gov
RI Northen, Trent/K-3139-2012; 
OI Northen, Trent/0000-0001-8404-3259
FU Office of Science, Office of Biological and Environmental Research, of
   the U. S. Department of Energy [DE-AC02-05CH11231]
FX We thank Steven Yannone for providing yeast extract and MEBM media and
   Jillian Banfield for valuable comments on an early version of this
   manuscript. This work conducted by ENIGMA - Ecosystems and Networks
   Integrated with Genes and Molecular Assemblies was supported by the
   Office of Science, Office of Biological and Environmental Research, of
   the U. S. Department of Energy under Contract No. DE-AC02-05CH11231.
NR 36
TC 25
Z9 26
U1 3
U2 15
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1742-206X
J9 MOL BIOSYST
JI Mol. Biosyst.
PY 2011
VL 7
IS 12
BP 3200
EP 3206
DI 10.1039/c1mb05196b
PG 7
WC Biochemistry & Molecular Biology
SC Biochemistry & Molecular Biology
GA 843CB
UT WOS:000296648800003
PM 21935552
ER

PT J
AU Babu, M
   Beloglazova, N
   Flick, R
   Graham, C
   Skarina, T
   Nocek, B
   Gagarinova, A
   Pogoutse, O
   Brown, G
   Binkowski, A
   Phanse, S
   Joachimiak, A
   Koonin, EV
   Savchenko, A
   Emili, A
   Greenblatt, J
   Edwards, AM
   Yakunin, AF
AF Babu, Mohan
   Beloglazova, Natalia
   Flick, Robert
   Graham, Chris
   Skarina, Tatiana
   Nocek, Boguslaw
   Gagarinova, Alla
   Pogoutse, Oxana
   Brown, Greg
   Binkowski, Andrew
   Phanse, Sadhna
   Joachimiak, Andrzej
   Koonin, Eugene V.
   Savchenko, Alexei
   Emili, Andrew
   Greenblatt, Jack
   Edwards, Aled M.
   Yakunin, Alexander F.
TI A dual function of the CRISPR-Cas system in bacterial antivirus immunity
   and DNA repair
SO MOLECULAR MICROBIOLOGY
LA English
DT Article
ID PROVIDES ACQUIRED-RESISTANCE; INTERSTRAND CROSS-LINKS; DOUBLE-STRAND
   BREAKS; ESCHERICHIA-COLI; SULFOLOBUS-SOLFATARICUS; RECOMBINATIONAL
   REPAIR; CHROMOSOME SEGREGATION; HOLLIDAY JUNCTIONS; PROTEIN COMPLEXES;
   STATIONARY-PHASE
AB P>Clustered Regularly Interspaced Short Palindromic Repeats (CRISPRs) and the associated proteins (Cas) comprise a system of adaptive immunity against viruses and plasmids in prokaryotes. Cas1 is a CRISPR-associated protein that is common to all CRISPR-containing prokaryotes but its function remains obscure. Here we show that the purified Cas1 protein of Escherichia coli (YgbT) exhibits nuclease activity against single-stranded and branched DNAs including Holliday junctions, replication forks and 5'-flaps. The crystal structure of YgbT and site-directed mutagenesis have revealed the potential active site. Genome-wide screens show that YgbT physically and genetically interacts with key components of DNA repair systems, including recB, recC and ruvB. Consistent with these findings, the ygbT deletion strain showed increased sensitivity to DNA damage and impaired chromosomal segregation. Similar phenotypes were observed in strains with deletion of CRISPR clusters, suggesting that the function of YgbT in repair involves interaction with the CRISPRs. These results show that YgbT belongs to a novel, structurally distinct family of nucleases acting on branched DNAs and suggest that, in addition to antiviral immunity, at least some components of the CRISPR-Cas system have a function in DNA repair.
C1 [Babu, Mohan; Beloglazova, Natalia; Flick, Robert; Graham, Chris; Skarina, Tatiana; Gagarinova, Alla; Pogoutse, Oxana; Brown, Greg; Phanse, Sadhna; Savchenko, Alexei; Emili, Andrew; Greenblatt, Jack; Edwards, Aled M.; Yakunin, Alexander F.] Univ Toronto, Banting & Best Dept Med Res, Toronto, ON M5G 1L6, Canada.
   [Nocek, Boguslaw; Binkowski, Andrew; Joachimiak, Andrzej; Edwards, Aled M.] Argonne Natl Lab, Dept Biosci, Midwest Ctr Struct Genom, Argonne, IL 60439 USA.
   [Nocek, Boguslaw; Binkowski, Andrew; Joachimiak, Andrzej; Edwards, Aled M.] Argonne Natl Lab, Dept Biosci, Struct Biol Ctr, Argonne, IL 60439 USA.
   [Koonin, Eugene V.] Natl Lib Med, Natl Ctr Biotechnol Informat, NIH, Bethesda, MD 20894 USA.
   [Emili, Andrew; Greenblatt, Jack; Edwards, Aled M.] Univ Toronto, Dept Mol Genet, Toronto, ON M5S 1A8, Canada.
   [Edwards, Aled M.] Univ Toronto, Struct Genom Consortium, Toronto, ON M5G 1L7, Canada.
RP Yakunin, AF (reprint author), Univ Toronto, Banting & Best Dept Med Res, 112 Coll St, Toronto, ON M5G 1L6, Canada.
EM andrew.emili@utoronto.ca; jack.greenblatt@utoronto.ca;
   aled.edwards@utoronto.ca; a.iakounine@utoronto.ca
RI Yakunin, Alexander/J-1519-2014; 
OI Yakunin, Alexander/0000-0003-0813-6490
FU Government of Canada; Ontario Genomics Institute [2009-OGI-ABC-1405];
   Canadian Institutes of Health Research [CIHR 82852]; National Institutes
   of Health [GM074942]; US Department of Energy, Office of Biological and
   Environmental Research [DE-AC02-06CH11357]; US Department of Health and
   Human services (NIH, National Library of Medicine)
FX We thank members of the Emili and Greenblatt laboratories and of the
   Structural Proteomics in Toronto (SPiT) Centre for technical assistance.
   We are grateful to Paul Choi and Sunney Xie from Harvard University for
   providing us with the YFP-chloramphenicol resistance cassette. We thank
   Andrew Taylor and Gerry Smith from the Fred Hutchinson Cancer Research
   Center, Seattle, WA, for generous gifts of anti-RecBCD monoclonal
   antibodies. This work was supported by the Government of Canada through
   Genome Canada and the Ontario Genomics Institute (J.G., A.E. and A.F.Y.;
   2009-OGI-ABC-1405), by the Canadian Institutes of Health Research Grant
   CIHR 82852 (to J.G. and A.E.), by the National Institutes of Health
   Grant GM074942 (to A.J.), and by the US Department of Energy, Office of
   Biological and Environmental Research, under contract DE-AC02-06CH11357
   (to A.J.). E.V.K. is supported by the intramural funds of the US
   Department of Health and Human services (NIH, National Library of
   Medicine).
NR 88
TC 101
Z9 119
U1 1
U2 31
PU WILEY-BLACKWELL
PI MALDEN
PA COMMERCE PLACE, 350 MAIN ST, MALDEN 02148, MA USA
SN 0950-382X
J9 MOL MICROBIOL
JI Mol. Microbiol.
PD JAN
PY 2011
VL 79
IS 2
BP 484
EP 502
DI 10.1111/j.1365-2958.2010.07465.x
PG 19
WC Biochemistry & Molecular Biology; Microbiology
SC Biochemistry & Molecular Biology; Microbiology
GA 705FL
UT WOS:000286114200017
PM 21219465
ER

PT J
AU Baxa, U
   Keller, PW
   Cheng, NQ
   Wall, JS
   Steven, AC
AF Baxa, Ulrich
   Keller, Paul W.
   Cheng, Naiqian
   Wall, Joseph S.
   Steven, Alasdair C.
TI In Sup35p filaments (the [PSI plus ] prion), the globular C-terminal
   domains are widely offset from the amyloid fibril backbone
SO MOLECULAR MICROBIOLOGY
LA English
DT Article
ID TRANSMISSION ELECTRON-MICROSCOPY; RELEASE FACTOR ERF3;
   SACCHAROMYCES-CEREVISIAE; IN-VITRO; TRANSLATION TERMINATION; MASS
   ANALYSIS; MACROMOLECULAR COMPLEXES; FUNCTIONAL-ANALYSIS;
   CRYSTAL-STRUCTURE; MESSENGER-RNA
AB P>In yeast cells infected with the [PSI+] prion, Sup35p forms aggregates and its activity in translation termination is downregulated. Transfection experiments have shown that Sup35p filaments assembled in vitro are infectious, suggesting that they reproduce or closely resemble the prion. We have used several EM techniques to study the molecular architecture of filaments, seeking clues as to the mechanism of downregulation. Sup35p has an N-terminal 'prion' domain; a highly charged middle (M-)domain; and a C-terminal domain with the translation termination activity. By negative staining, cryo-EM and scanning transmission EM (STEM), filaments of full-length Sup35p show a thin backbone fibril surrounded by a diffuse 65-nm-wide cloud of globular C-domains. In diameter (similar to 8 nm) and appearance, the backbones resemble amyloid fibrils of N-domains alone. STEM mass-per-unit-length data yield similar to 1 subunit per 0.47 nm for N-fibrils, NM-filaments and Sup35p filaments, further supporting the fibril backbone model. The 30 nm radial span of decorating C-domains indicates that the M-domains assume highly extended conformations, offering an explanation for the residual Sup35p activity in infected cells, whereby the C-domains remain free enough to interact with ribosomes.
C1 [Baxa, Ulrich; Keller, Paul W.; Cheng, Naiqian; Steven, Alasdair C.] NIAMSD, Struct Biol Lab, NIH, Bethesda, MD 20892 USA.
   [Wall, Joseph S.] Brookhaven Natl Labs, Dept Biol, Upton, NY 11973 USA.
RP Steven, AC (reprint author), NIAMSD, Struct Biol Lab, NIH, Bethesda, MD 20892 USA.
EM stevena@mail.nih.gov
FU NIAMS; USDOE-OHER
FX We thank Ms B. Lin for STEM sample preparation and Dr M. Simon for STEM
   data collection, Drs B. Heymann and N. Mizuno for help with image
   analysis, and Dr D.C. Masison for helpful discussions. This work was
   supported by the Intramural Research Program of NIAMS. The BNL STEM is
   supported by USDOE-OHER.
NR 58
TC 25
Z9 25
U1 0
U2 0
PU WILEY-BLACKWELL PUBLISHING, INC
PI MALDEN
PA COMMERCE PLACE, 350 MAIN ST, MALDEN 02148, MA USA
SN 0950-382X
J9 MOL MICROBIOL
JI Mol. Microbiol.
PD JAN
PY 2011
VL 79
IS 2
BP 523
EP 532
DI 10.1111/j.1365-2958.2010.07466.x
PG 10
WC Biochemistry & Molecular Biology; Microbiology
SC Biochemistry & Molecular Biology; Microbiology
GA 705FL
UT WOS:000286114200019
PM 21219467
ER

PT J
AU Neuefeind, J
   Benmore, CJ
   Weber, JKR
   Paschek, D
AF Neuefeind, J.
   Benmore, C. J.
   Weber, J. K. R.
   Paschek, D.
TI More accurate X-ray scattering data of deeply supercooled bulk liquid
   water
SO MOLECULAR PHYSICS
LA English
DT Article
DE supercooled water; acoustic levitation; X-ray scattering
ID DIFFRACTION; DENSITY; EXISTENCE; BEHAVIOR; ENERGY
AB Deeply supercooled water droplets held containerless in an acoustic levitator are investigated with high-energy X-ray scattering. The temperature dependence of the X-ray structure function is found to be nonlinear. Comparison with two popular computer models reveals that structural changes are predicted too abrupt by the TIP5P-E model, while the rate of change predicted by TIP4P-Ew is in much better agreement with experiment. The abrupt structural changes, predicted by the TIP5P-E model to occur in the temperature range between 260 and 240K as water approaches the homogeneous nucleation limit, are unrealistic. Both models underestimate the distance between neighbouring oxygen atoms and overestimate the sharpness of the OO distance distribution.
C1 [Neuefeind, J.] Oak Ridge Natl Lab, Neutron Scattering Sci Div, Oak Ridge, TN 37831 USA.
   [Benmore, C. J.; Weber, J. K. R.] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA.
   [Weber, J. K. R.] Mat Dev Inc, Arlington Hts, IL USA.
   [Paschek, D.] Univ Rostock, Rostock, Germany.
RP Neuefeind, J (reprint author), Oak Ridge Natl Lab, Neutron Scattering Sci Div, Oak Ridge, TN 37831 USA.
EM neuefeindjc@sns.gov
RI Paschek, Dietmar/D-2949-2009; Neuefeind, Joerg/D-9990-2015; 
OI Neuefeind, Joerg/0000-0002-0563-1544; Benmore, Chris/0000-0001-7007-7749
FU UT-Battelle, LLC [4000061892, 4000067087]; SNS [DE-AC05-00OR22725]; 
   [DE-AC02-06CH11357]
FX This work was supported under the following contracts: Subcontract Nos.
   4000061892 and 4000067087 to Materials Development, Inc. from
   UT-Battelle, LLC; and SNS contract No. DE-AC05-00OR22725 for the U. S.
   Department of Energy and managed by UT-Battelle, LLC. APS, U. S. DOE,
   Argonne National Laboratory was supported under contract No.
   DE-AC02-06CH11357.
NR 29
TC 25
Z9 26
U1 2
U2 23
PU TAYLOR & FRANCIS LTD
PI ABINGDON
PA 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND
SN 0026-8976
J9 MOL PHYS
JI Mol. Phys.
PY 2011
VL 109
IS 2
BP 279
EP 288
DI 10.1080/00268976.2010.520040
PG 10
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA 715WW
UT WOS:000286925600010
ER

PT J
AU Rodgers, JM
   Hu, ZH
   Weeks, JD
AF Rodgers, Jocelyn M.
   Hu, Zhonghan
   Weeks, John D.
TI On the efficient and accurate short-ranged simulations of uniform polar
   molecular liquids
SO MOLECULAR PHYSICS
LA English
DT Article
DE Coulomb interactions; site-site correlations; polar fluids; dipole
   correlations; Yvon-Born-Green hierarchy
ID LIPID-BILAYERS; ELECTROSTATIC INTERACTIONS; DYNAMICS SIMULATIONS; FIELD
   THEORY; SYSTEMS; WATER; MECHANICS; FLUIDS
AB We show that spherical truncations of the 1/r interactions in models for water and acetonitrile yield very accurate results in bulk simulations for all site-site pair correlation functions as well as dipole-dipole correlation functions. This good performance in bulk simulations contrasts with the generally poor results found with the use of such truncations in nonuniform molecular systems. We argue that Local Molecular Field (LMF) theory provides a general theoretical framework that gives the necessary corrections to simple truncations in most nonuniform environments and explains the accuracy of spherical truncations in uniform environments by showing that these corrections are very small. LMF theory is derived from the exact Yvon-Born-Green (YBG) hierarchy by making physically-motivated and well-founded approximations. New and technically interesting derivations of both the YBG hierarchy and LMF theory for a variety of site-site molecular models are presented in appendices. The main paper focuses on understanding the accuracy of these spherical truncations in uniform systems both phenomenologically and quantitatively using LMF theory.
C1 [Weeks, John D.] Univ Maryland, Inst Phys Sci & Technol, College Pk, MD 20742 USA.
   [Weeks, John D.] Univ Maryland, Dept Chem & Biochem, College Pk, MD 20742 USA.
   [Rodgers, Jocelyn M.] Univ Calif Berkeley, Lawrence Berkeley Lab, Phys Biosci Div, Berkeley, CA 94720 USA.
   [Hu, Zhonghan] Jilin Univ, State Key Lab Supramol Struct & Mat, Changchun 130012, Peoples R China.
   [Hu, Zhonghan] Jilin Univ, Inst Theoret Chem, Changchun 130012, Peoples R China.
RP Weeks, JD (reprint author), Univ Maryland, Inst Phys Sci & Technol, College Pk, MD 20742 USA.
EM jdw@umd.edu
RI Hu, Zhonghan/H-1045-2011
OI Hu, Zhonghan/0000-0003-4879-2775
FU National Science Foundation [CHE0628178, CHE0848574]; Jilin University;
   State Key Laboratory of Supramolecular Structure and Materials
FX This work was supported by the National Science Foundation (grants
   CHE0628178 and CHE0848574). Z.H. acknowledges support from the startup
   funds provided by Jilin University and The State Key Laboratory of
   Supramolecular Structure and Materials. We are grateful to Rick Remsing
   and Shule Liu for helpful remarks.
NR 34
TC 13
Z9 13
U1 1
U2 9
PU TAYLOR & FRANCIS LTD
PI ABINGDON
PA 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND
SN 0026-8976
EI 1362-3028
J9 MOL PHYS
JI Mol. Phys.
PY 2011
VL 109
IS 7-10
SI SI
BP 1195
EP 1211
AR PII 936125569
DI 10.1080/00268976.2011.554332
PG 17
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA 756TC
UT WOS:000290036600018
ER

PT J
AU de Saavedra, FA
   Kalos, MH
   Pederiva, F
AF Arias de Saavedra, F.
   Kalos, Malvin H.
   Pederiva, Francesco
TI Cancellation time for correlated random walkers
SO MOLECULAR PHYSICS
LA English
DT Article
DE Quantum Monte Carlo; Fermion Monte Carlo; Diffusion Monte Carlo;
   correlated walkers; harmonic oscillator
ID FERMION MONTE-CARLO
AB We have studied the dynamics of the correlated diffusion of pairs of random walkers of opposite signs. The use of populations of such pairs has been proposed for the Monte Carlo treatment of many-fermion systems, where the possibility of their cancellation might prevent the characteristic decay of the signal-to-noise ratio. For four model systems - free fermions, the harmonic oscillator, an N-body system of attractive and repulsive harmonic forces, and an extensive system interacting by Poschl-Teller potentials - we have explored analytically and by computation the behavior of the time to cancellation as a function of initial conditions and, equally important, as a function of system size. We find that for these systems the computational efficiency does not decay either with large imaginary time or with large N.
C1 [Arias de Saavedra, F.] Univ Granada, Fac Ciencias, E-18071 Granada, Spain.
   [Kalos, Malvin H.] Lawrence Livermore Natl Lab, Livermore, CA 94551 USA.
   [Pederiva, Francesco] Univ Trent, I-38100 Povo, Italy.
RP de Saavedra, FA (reprint author), Univ Granada, Fac Ciencias, Ave Fuentenueva S-N, E-18071 Granada, Spain.
EM arias@ugr.es
RI Arias de Saavedra, Fernando/H-1634-2015
OI Arias de Saavedra, Fernando/0000-0001-9895-8740
FU Spanish Ministerio de Educacion; Lawrence Livermore National Security,
   LLC (LLNS) [DE-AC52-07NA27344];  [FIS2009-07390]
FX We are honored to dedicate this paper to Luciano Reatto in recognition
   of his decades of contributions to condensed matter physics, for the
   deep theoretical insights he has derived from Quantum Monte Carlo, and
   for his friendship. We are grateful to Kevin Schmidt who called our
   attention to the need to investigate the time to cancellation in a
   systematic way. Joseph Carlson suggested the importance of studying the
   free-fermion problem as a basic challenge and as a source of insight.
   This paper has benefited greatly from critical comments by David Hardin.
   F. A. S. acknowledges financial support from the Spanish Ministerio de
   Educacion during his stay at the Lawrence Livermore National Laboratory
   and from the project FIS2009-07390. F. A. S. and F. P. thank Eric
   Schwegler and the Quantum Simulation Group for their hospitality during
   visits to the Lawrence Livermore Laboratory. This work was performed
   under the auspices of the Lawrence Livermore National Security, LLC
   (LLNS) under Contract No. DE-AC52-07NA27344.
NR 8
TC 1
Z9 1
U1 0
U2 4
PU TAYLOR & FRANCIS LTD
PI ABINGDON
PA 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND
SN 0026-8976
J9 MOL PHYS
JI Mol. Phys.
PY 2011
VL 109
IS 23-24
SI SI
BP 2797
EP 2806
DI 10.1080/00268976.2011.604647
PG 10
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA 876LP
UT WOS:000299109300011
ER

PT J
AU Liberatore, E
   Morales, MA
   Ceperley, DM
   Pierleoni, C
AF Liberatore, Elisa
   Morales, Miguel A.
   Ceperley, David M.
   Pierleoni, Carlo
TI Free energy methods in coupled electron ion Monte Carlo
SO MOLECULAR PHYSICS
LA English
DT Article
DE Monte Carlo methods; quantum Monte Carlo; high-pressure hydrogen; free
   energies and phase diagrams
ID HYDROGEN; DENSITY; LIQUID
AB Recent progress in simulation methodologies and in computer power allow first-principles simulations of condensed systems with Born-Oppenheimer electronic energies obtained by quantum Monte Carlo methods. Computing free energies and therefore getting a quantitative determination of phase diagrams is one step more demanding in terms of computer resources. In this paper we derive a general relation to compute the free energy of an ab initio model with Reptation Quantum Monte Carlo (RQMC) energies from the knowledge of the free energy of the same ab initio model in which the electronic energies are computed by the less demanding but less accurate Variational Monte Carlo (VMC) method. Moreover we devise a procedure to correct transition lines based on the use of the new relation. In order to illustrate the procedure, we consider the liquid-liquid phase transition in hydrogen, a first-order transition between a lower pressure, molecular and insulating phase and a higher pressure, partially dissociated and conducting phase. We provide new results along the T = 600 K isotherm across the phase transition and find good agreement between the transition pressure and specific volumes at coexistence for the model with RQMC accuracy between the prediction of our procedure and the values that can be directly inferred from the observed plateau in the pressure-volume curve along the isotherm. This work paves the way for future use of VMC in first-principles simulations of high-pressure hydrogen, an essential simplification when considering larger system sizes or quantum proton effects by Path Integral Monte Carlo methods.
C1 [Pierleoni, Carlo] Univ Aquila, CNISM, I-67010 Coppito, Italy.
   [Pierleoni, Carlo] Univ Aquila, Dept Phys, I-67010 Coppito, Italy.
   [Liberatore, Elisa] Univ Roma La Sapienza, Dept Phys, I-00185 Rome, Italy.
   [Liberatore, Elisa] CASPUR, I-00185 Rome, Italy.
   [Morales, Miguel A.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA.
   [Ceperley, David M.] Univ Illinois, Dept Phys, Urbana, IL 61801 USA.
   [Ceperley, David M.] Univ Illinois, NCSA, Urbana, IL 61801 USA.
RP Pierleoni, C (reprint author), Univ Aquila, CNISM, Via Vetoio 10, I-67010 Coppito, Italy.
EM carlo.pierleoni@aquila.infn.it
RI Pierleoni, Carlo/D-5519-2016
OI Pierleoni, Carlo/0000-0001-9188-3846
FU Italian Institute of Technology (IIT) [259 SIMBEDD]; DOE
   [DE-FG52-09NA29456]; US DOE by LLNL [DE-AC52-07NA27344]; Erasmus; CASPUR
   (Italy) [cmp09-837]; EU [RI-031513, RI-222919]
FX CP is supported by the Italian Institute of Technology (IIT) under the
   SEED project grant number 259 SIMBEDD - Advanced Computational Methods
   for Biophysics, Drug Design and Energy Research. DMC is supported by DOE
   grant DE-FG52-09NA29456. This work was performed in part under the
   auspices of the US DOE by LLNL under Contract DE-AC52-07NA27344.
   Financial support from the Erasmus Mundus Program-Atosim is
   acknowledged. Computer resources were provided by CASPUR (Italy) within
   the Competitive HPC Initiative, grant number cmp09-837, and by the DEISA
   Consortium (www.deisa.eu), co-funded through the EU FP6 project
   RI-031513 and the FP7 project RI-222919, through the DEISA Extreme
   Computing Initiative (DECI 2009).
NR 24
TC 12
Z9 12
U1 0
U2 10
PU TAYLOR & FRANCIS LTD
PI ABINGDON
PA 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND
SN 0026-8976
J9 MOL PHYS
JI Mol. Phys.
PY 2011
VL 109
IS 23-24
SI SI
BP 3029
EP 3036
DI 10.1080/00268976.2011.624992
PG 8
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA 876LP
UT WOS:000299109300033
ER

PT J
AU Mangelsen, E
   Kilian, J
   Harter, K
   Jansson, C
   Wanke, D
   Sundberg, E
AF Mangelsen, Elke
   Kilian, Joachim
   Harter, Klaus
   Jansson, Christer
   Wanke, Dierk
   Sundberg, Eva
TI Transcriptome Analysis of High-Temperature Stress in Developing Barley
   Caryopses: Early Stress Responses and Effects on Storage Compound
   Biosynthesis
SO MOLECULAR PLANT
LA English
DT Article
DE Abiotic; environmental stress; gene expression; transcriptome analysis;
   seed biology; barley; caryopsis; crops; heat shock
ID ADP-GLUCOSE PYROPHOSPHORYLASE; SHOCK SIGNAL-TRANSDUCTION;
   POSTTRANSLATIONAL REDOX ACTIVATION; SNRK2 PROTEIN-KINASES; HEAT-STRESS;
   ABIOTIC STRESS; ABSCISIC-ACID; STARCH SYNTHESIS; SEED DEVELOPMENT;
   ARABIDOPSIS-THALIANA
AB High-temperature stress, like any abiotic stress, impairs the physiology and development of plants, including the stages of seed setting and ripening. We used the Affymetrix 22K Barley1 GeneChip microarray to investigate the response of developing barley (Hordeum vulgare) seeds, termed caryopses, after 0.5, 3, and 6 h of heat stress exposure; 958 induced and 1122 repressed genes exhibited spatial and temporal expression patterns that provide a detailed insight into the caryopses' early heat stress responses. Down-regulation of genes related to storage compound biosynthesis and cell growth provides evidence for a rapid impairment of the caryopsis' development. Increased levels of sugars and amino acids were indicative for both production of compatible solutes and feedback-induced accumulation of substrates for storage compound biosynthesis. Metadata analysis identified embryo and endosperm as primary locations of heat stress responses, indicating a strong impact of short-term heat stress on central developmental functions of the caryopsis. A comparison with heat stress responses in Arabidopsis shoots and drought stress responses in barley caryopses identified both conserved and presumably heat- and caryopsis-specific stress-responsive genes. Summarized, our data provide an important basis for further investigation of gene functions in order to aid an improved heat tolerance and reduced losses of yield in barley as a model for cereal crops.
C1 [Mangelsen, Elke; Sundberg, Eva] Swedish Univ Agr Sci SLU, Dept Plant Biol & Forest Genet, SE-75007 Uppsala, Sweden.
   [Kilian, Joachim; Harter, Klaus; Wanke, Dierk] Univ Tubingen, Ctr Plant Mol Biol ZMBP, D-72076 Tubingen, Germany.
   [Jansson, Christer] Univ Calif Berkeley, Lawrence Berkeley Lab, Div Earth Sci, Berkeley, CA 94720 USA.
RP Mangelsen, E (reprint author), Swedish Univ Agr Sci SLU, Dept Plant Biol & Forest Genet, POB 7080, SE-75007 Uppsala, Sweden.
EM elke.mangelsen@vbsg.slu.se
FU Deutsche Forschungsgemeinschaft [HA2146/11-1]; US Department of Energy
   [DE-AC02-05CH11231]
FX This work was supported by the Stiftelsen August T. Larsson Fond, the
   Deutsche Forschungsgemeinschaft (grant no. HA2146/11-1), and in part by
   US Department of Energy Contract DE-AC02-05CH11231 with Lawrence
   Berkeley National Laboratory.
NR 114
TC 33
Z9 36
U1 1
U2 21
PU OXFORD UNIV PRESS
PI OXFORD
PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND
SN 1674-2052
J9 MOL PLANT
JI Mol. Plant.
PD JAN
PY 2011
VL 4
IS 1
BP 97
EP 115
DI 10.1093/mp/ssq058
PG 19
WC Biochemistry & Molecular Biology; Plant Sciences
SC Biochemistry & Molecular Biology; Plant Sciences
GA 712OA
UT WOS:000286674900008
PM 20924027
ER

PT J
AU Whitelam, S
AF Whitelam, Stephen
TI Approximating the dynamical evolution of systems of strongly interacting
   overdamped particles
SO MOLECULAR SIMULATION
LA English
DT Article
DE Monte Carlo simulation; self-assembly; patchy particles; crystalisation
ID MONTE-CARLO SIMULATIONS; BROWNIAN DYNAMICS; FLUCTUATIONS; ALGORITHM;
   PROTEINS
AB We describe collective-move Monte Carlo (MC) algorithms designed to approximate the overdamped dynamics of self-assembling nanoscale components equipped with strong, short-ranged and anisotropic interactions. Conventional MC simulations comprise sequential moves of single particles, proposed and accepted so as to satisfy detailed balance. Under certain circumstances such simulations provide an approximation of overdamped dynamics, but the accuracy of this approximation can be poor if, for example, particle-particle interactions vary strongly with distance or angle. The twin requirements of simulation efficiency (trial moves of appreciable scale are needed to ensure reasonable sampling) and dynamical fidelity (true in the limit of vanishingly small trial moves) then become irreconcilable. As a result, single-particle moves can under-represent important collective modes of relaxation, such as self-diffusion of particle clusters. However, one way of using MC simulation to mimic real collective modes of motion, retaining the ability to make trial moves of reasonable scale, is to make explicit moves of collections of particles. We outline ways of doing so by iteratively linking particles to their environment. Linking criteria can be static, conditioned upon properties of the current state of a system, or dynamic, conditioned upon energy changes resulting from trial virtual moves of particles. We argue that the latter protocol is better suited to approximating real dynamics.
C1 Univ Calif Berkeley, Lawrence Berkeley Lab, Mol Foundry, Berkeley, CA 94720 USA.
RP Whitelam, S (reprint author), Univ Calif Berkeley, Lawrence Berkeley Lab, Mol Foundry, Berkeley, CA 94720 USA.
EM swhitelam@lbl.gov
FU Office of Science, Office of Basic Energy Sciences, of the US Department
   of Energy [DE-AC02-05CH11231]
FX I thank Rob Jack and Jocelyn Rodgers for comments on the paper. I am
   grateful to Phill Geissler for the collaboration that led to the
   development of the virtual-move algorithm (Ref. [24]), and I thank Alex
   Wilber, Tom Ouldridge and Jon Doye for identifying omissions in
   preprint- and published versions of that paper. This study was performed
   at the Molecular Foundry, Lawrence Berkeley National Laboratory, and was
   supported by the Director, Office of Science, Office of Basic Energy
   Sciences, of the US Department of Energy under Contract No.
   DE-AC02-05CH11231.
NR 40
TC 16
Z9 16
U1 0
U2 5
PU TAYLOR & FRANCIS LTD
PI ABINGDON
PA 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND
SN 0892-7022
J9 MOL SIMULAT
JI Mol. Simul.
PY 2011
VL 37
IS 7
BP 606
EP 612
DI 10.1080/08927022.2011.565758
PG 7
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA 774YU
UT WOS:000291423500008
ER

PT J
AU Liu, JC
   Lee, JY
   Pan, L
   Obermyer, RT
   Simizu, S
   Zande, B
   Sankar, SG
   Li, J
   Johnson, JK
AF Liu, Jinchen
   Lee, Jeong Yong
   Pan, Long
   Obermyer, Richard T.
   Simizu, Satoru
   Zande, Brian
   Sankar, S. G.
   Li, Jing
   Johnson, J. Karl
TI One-dimensional adsorption and diffusion in Zn(tbip)
SO MOLECULAR SIMULATION
LA English
DT Article
DE metal organic framework; Zn(tbip); adsorption; diffusion; H(2), CH(4),
   Xe, CF(4)
ID METAL-ORGANIC FRAMEWORKS; MOLECULAR-DYNAMICS SIMULATIONS; HYDROGEN
   STORAGE; SORPTION PROPERTIES; GAS-ADSORPTION; SURFACE-AREA; FORCE-FIELD;
   CUBTC; SILICALITE; SEPARATION
AB We have used grand canonical Monte Carlo simulations to calculate the adsorption isotherms for H(2), CH(4), Xe and CF(4) in Zn(tbip), a metal organic framework material having narrow 1D pores. Simulations show that Xe and CF(4) form ordered solid structures when adsorbed in the pores. We have computed the self and transport diffusivities for H(2), CH(4), Xe and CF(4) in Zn(tbip) using equilibrium molecular dynamics simulations. H(2) has a diffusivity about one to two order of magnitude higher than CH(4), indicating that transport selectivity for H(2) over CH(4) may be high. Xe and CF(4) have very low diffusivities, in the order of 10(-9)-10(-8) cm(2)/s. We have measured experimental adsorption isotherms for H(2) at 77 and 298K for pressures up to 60 bar in Zn(tbip). The H(2) isotherms predicted from simulations are in reasonably good agreement with the experiments.
C1 [Liu, Jinchen; Johnson, J. Karl] Univ Pittsburgh, Dept Chem & Petr Engn, Pittsburgh, PA 15260 USA.
   [Liu, Jinchen; Johnson, J. Karl] Natl Energy Technol Lab, Pittsburgh, PA 15236 USA.
   [Lee, Jeong Yong; Pan, Long; Li, Jing] Rutgers State Univ, Dept Chem & Chem Biol, Piscataway, NJ 08854 USA.
   [Obermyer, Richard T.; Simizu, Satoru; Zande, Brian; Sankar, S. G.] Adv Mat Corp, Pittsburgh, PA 15220 USA.
RP Johnson, JK (reprint author), Univ Pittsburgh, Dept Chem & Petr Engn, Pittsburgh, PA 15260 USA.
EM karlj@pitt.edu
RI Johnson, Karl/E-9733-2013
OI Johnson, Karl/0000-0002-3608-8003
FU National Energy Technology Laboratory [DE-AC26-04NT41817]; NETL
   [DE-FC26-05NT42446]
FX This work was performed in support of the National Energy Technology
   Laboratory's ongoing research in the area of carbon management under the
   RDS contract DE-AC26-04NT41817. This work was also supported by NETL
   under Grant Number DE-FC26-05NT42446 to SGS. We thank Dr Agustin F.
   Venero for many helpful discussions. Calculations were performed at the
   University of Pittsburgh Center for Simulation and Modeling.
NR 43
TC 4
Z9 4
U1 0
U2 18
PU TAYLOR & FRANCIS LTD
PI ABINGDON
PA 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND
SN 0892-7022
J9 MOL SIMULAT
JI Mol. Simul.
PY 2011
VL 37
IS 7
BP 640
EP 646
DI 10.1080/08927022.2011.561431
PG 7
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA 774YU
UT WOS:000291423500011
ER

PT J
AU Zimmermann, NER
   Haranczyk, M
   Sharma, M
   Liu, B
   Smit, B
   Keil, FJ
AF Zimmermann, Nils E. R.
   Haranczyk, Maciej
   Sharma, Manju
   Liu, Bei
   Smit, Berend
   Keil, Frerich J.
TI Adsorption and diffusion in zeolites: the pitfall of isotypic crystal
   structures
SO MOLECULAR SIMULATION
LA English
DT Article
DE Monte Carlo simulations; zeolite isotypes; adsorption; diffusion;
   methane
ID MOLECULES
AB The influence of isotypic crystal structures on adsorption and diffusion of methane in all-silica LTA, SAS and ITE zeolites is studied. Results obtained with the experimental structures are compared with structure predictions and approximations that are commonly employed. The results indicate that diffusion coefficients are much more affected than Henry coefficients. In fact, orders of magnitude deviations in the diffusivity can be observed and a systematic parameter study finally gives rise to the correlation between structure sensitivity and diffusion-window size.
C1 [Zimmermann, Nils E. R.; Keil, Frerich J.] Hamburg Univ Technol, D-21073 Hamburg, Germany.
   [Haranczyk, Maciej] Univ Calif Berkeley, Lawrence Berkeley Lab, Computat Res Div, Berkeley, CA 94720 USA.
   [Sharma, Manju; Smit, Berend] Univ Calif Berkeley, Dept Chem Engn, Berkeley, CA 94720 USA.
   [Liu, Bei] China Univ Petr, State Key Lab Heavy Oil Proc, Beijing 102249, Peoples R China.
RP Zimmermann, NER (reprint author), Hamburg Univ Technol, Eissendorfer Str 38, D-21073 Hamburg, Germany.
EM nils.zimmermann@tu-harburg.de
RI Stangl, Kristin/D-1502-2015; Sharma, Manju/E-3735-2016; Smit,
   Berend/B-7580-2009; EFRC, CGS/I-6680-2012; Haranczyk, Maciej/A-6380-2014
OI Smit, Berend/0000-0003-4653-8562; Haranczyk, Maciej/0000-0001-7146-9568
FU Deutsche Forschungsgemeinschaft [SPP 1155]; US Department of Energy
   [DE-AC02-05CH11231]; DOE Office of Basic Energy Sciences and the Office
   of Advanced Scientific Computing Research [CSNEW918]; Centre for Gas
   Separations Relevant to Clean Energy Technologies; Energy Frontier
   Research Centre; US Department of Energy, Office of Science, Office of
   Basic Energy Sciences [DE-SC0001015]
FX N.E.R.Z. thanks the Deutsche Forschungsgemeinschaft in priority program
   SPP 1155 for support. M. H. thanks the US Department of Energy for
   financial support under contract DE-AC02-05CH11231 and jointly the DOE
   Office of Basic Energy Sciences and the Office of Advanced Scientific
   Computing Research through SciDAC project #CSNEW918 entitled 'Knowledge
   guided screening tools for identification of porous materials for CO2
   separations'. B. L. and B. S. were supported as part of the Centre for
   Gas Separations Relevant to Clean Energy Technologies, an Energy
   Frontier Research Centre funded by the US Department of Energy, Office
   of Science, Office of Basic Energy Sciences under Award Number
   DE-SC0001015.
NR 14
TC 9
Z9 9
U1 1
U2 14
PU TAYLOR & FRANCIS LTD
PI ABINGDON
PA 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND
SN 0892-7022
J9 MOL SIMULAT
JI Mol. Simul.
PY 2011
VL 37
IS 12
BP 986
EP 989
DI 10.1080/08927022.2011.562502
PG 4
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA 820GA
UT WOS:000294892400002
ER

PT J
AU Waksburg, A
   Nguyen, MHT
   Chaffee, AL
   Kidder, MK
   Buchanan, AC
   Britt, PF
AF Waksburg, Avi
   Nguyen, My-Huong T.
   Chaffee, Alan L.
   Kidder, Michelle K.
   Buchanan, A. C., III
   Britt, Phillip F.
TI Molecular dynamics modelling of tethered organics in confined spaces
SO MOLECULAR SIMULATION
LA English
DT Article
DE molecular modelling; confined systems; hexagonal mesoporous silicas;
   MCM-41
ID MESOPOROUS MATERIALS; HYBRID MATERIALS; SIMULATIONS; PYROLYSIS; SURFACE;
   SIZE
AB A computational method for constructing and evaluating the dynamic behaviour of functionalised hexagonal mesoporous silica (HMS) MCM-41 models is reported. HMS with three pore diameters (1.7, 2.2 and 2.9 nm) were prepared, and, from these, two series of derivative structures were constructed - one with 1,3-diphenylpropyl (DPP) tethers and the other with smaller dimethylsilyl (DMS) tethers attached to the mesopores' internal surfaces. Comparison with experimental data shows that simulation results correctly predict the maximum tether density that can be achieved for each tether and each pore diameter. For the smaller pore models, the extent of DPP functionalisation that can be achieved is limited by the available pore volume. However, for the larger pore model, the extent of functionalisation is limited by access to potentially reactive sites on the pore surface. The dynamic behaviour of the models was investigated over a range of temperatures (240-648 K). At lower temperatures (<400 K), the mobility of DPP tethers in the 2.9 nm model is actually less than that observed in either the 2.2 nm model or the 1.7 nm model due to the extensive non-bonded interactions that are able to develop between tethers and the silica surface at this diameter. At higher temperatures, the free ends of these tethers break away from the surface, extend further into the pore space and the DPP mobility in the 2.9 nm model is higher than in the smaller pore systems.
C1 [Waksburg, Avi; Nguyen, My-Huong T.; Chaffee, Alan L.] Monash Univ, Sch Chem, Clayton, Vic 3800, Australia.
   [Kidder, Michelle K.; Buchanan, A. C., III; Britt, Phillip F.] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA.
RP Chaffee, AL (reprint author), Monash Univ, Sch Chem, Clayton Campus, Clayton, Vic 3800, Australia.
EM alan.chaffee@monash.edu
FU Division of Chemical Sciences, Geosciences, and Biosciences, Office of
   Basic Energy Sciences, US Department of Energy
FX This research was sponsored by the Division of Chemical Sciences,
   Geosciences, and Biosciences, Office of Basic Energy Sciences, US
   Department of Energy.
NR 21
TC 2
Z9 2
U1 0
U2 9
PU TAYLOR & FRANCIS LTD
PI ABINGDON
PA 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND
SN 0892-7022
J9 MOL SIMULAT
JI Mol. Simul.
PY 2011
VL 37
IS 15
BP 1266
EP 1275
DI 10.1080/08927022.2011.597394
PG 10
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA 842FN
UT WOS:000296579100006
ER

PT S
AU Messinger, J
   Noguchi, T
   Yano, J
AF Messinger, Johannes
   Noguchi, Takumi
   Yano, Junko
BE Wydrzynski, TJ
   Hillier, W
TI Photosynthetic O-2 Evolution
SO MOLECULAR SOLAR FUELS
SE RSC Energy and Environment Series
LA English
DT Article; Book Chapter
ID OXYGEN-EVOLVING COMPLEX; WATER-OXIDIZING COMPLEX;
   ELECTRON-PARAMAGNETIC-RESONANCE; RAY-ABSORPTION-SPECTROSCOPY; ECHO
   ENVELOPE MODULATION; PHOTOSYSTEM-II MEMBRANES; FTIR DIFFERENCE
   SPECTROSCOPY; O BOND FORMATION; QUANTUM MECHANICS/MOLECULAR MECHANICS;
   SITE-DIRECTED MUTAGENESIS
C1 [Messinger, Johannes] Umea Univ, KBC, Dept Chem, S-90187 Umea, Sweden.
   [Noguchi, Takumi] Nagoya Univ, Div Mat Sci, Grad Sch Sci, Chikusa Ku, Nagoya, Aichi 4648602, Japan.
   [Yano, Junko] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA 94720 USA.
RP Messinger, J (reprint author), Umea Univ, KBC, Dept Chem, S-90187 Umea, Sweden.
NR 289
TC 15
Z9 15
U1 0
U2 2
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, CAMBRIDGE CB4 4WF, CAMBS, ENGLAND
SN 2044-0774
BN 978-1-84973-034-1; 978-1-84973-303-8
J9 RSC ENERGY ENVIRON S
PY 2011
IS 5
BP 163
EP 207
D2 10.1039/9781849733038
PG 45
WC Biochemistry & Molecular Biology; Biotechnology & Applied Microbiology;
   Energy & Fuels
SC Biochemistry & Molecular Biology; Biotechnology & Applied Microbiology;
   Energy & Fuels
GA BA1LT
UT WOS:000332702100009
ER

PT J
AU Liu, CJ
   Miao, YC
   Zhang, KW
AF Liu, Chang-Jun
   Miao, Yu-Chen
   Zhang, Ke-Wei
TI Sequestration and Transport of Lignin Monomeric Precursors
SO MOLECULES
LA English
DT Review
DE lignin; monolignols; monolignol glucosides; ABC transporters; vacuolar
   sequestration
ID ATP-BINDING CASSETTE; CELL-SUSPENSION-CULTURES; PICEA-ABIES SEEDLINGS;
   BETA-GLUCOSIDASE; ARABIDOPSIS-THALIANA; ABC-TRANSPORTER; SECONDARY
   METABOLITES; VACUOLAR UPTAKE; LOBLOLLY-PINE; TRACHEID DIFFERENTIATION
AB Lignin is the second most abundant terrestrial biopolymer after cellulose. It is essential for the viability of vascular plants. Lignin precursors, the monolignols, are synthesized within the cytosol of the cell. Thereafter, these monomeric precursors are exported into the cell wall, where they are polymerized and integrated into the wall matrix. Accordingly, transport of monolignols across cell membranes is a critical step affecting deposition of lignin in the secondarily thickened cell wall. While the biosynthesis of monolignols is relatively well understood, our knowledge of sequestration and transport of these monomers is sketchy. In this article, we review different hypotheses on monolignol transport and summarize the recent progresses toward the understanding of the molecular mechanisms underlying monolignol sequestration and transport across membranes. Deciphering molecular mechanisms for lignin precursor transport will support a better biotechnological solution to manipulate plant lignification for more efficient agricultural and industrial applications of cell wall biomass.
C1 [Liu, Chang-Jun; Miao, Yu-Chen; Zhang, Ke-Wei] Brookhaven Natl Lab, Dept Biol, Upton, NY 11973 USA.
RP Liu, CJ (reprint author), Brookhaven Natl Lab, Dept Biol, Upton, NY 11973 USA.
EM cliu@bnl.gov
FU Division of Chemical Sciences, Geosciences, and Biosciences, Office of
   Basic Energy Sciences of the U.S. Department of Energy
   [DEAC0298CH10886]; Brookhaven National Laboratory, U.S. Department of
   Energy [11-007]; Division of Molecular and Cellular Biosciences of
   National Science Foundation
FX This work was supported by the Division of Chemical Sciences,
   Geosciences, and Biosciences, Office of Basic Energy Sciences of the
   U.S. Department of Energy through Grant DEAC0298CH10886 to C.J.L., by
   the Laboratory Directed Research and Development program (LDRD No.
   11-007) of Brookhaven National Laboratory, contracted with U.S.
   Department of Energy, and by the Division of Molecular and Cellular
   Biosciences of National Science Foundation.
NR 103
TC 23
Z9 24
U1 6
U2 54
PU MDPI AG
PI BASEL
PA KANDERERSTRASSE 25, CH-4057 BASEL, SWITZERLAND
SN 1420-3049
J9 MOLECULES
JI Molecules
PD JAN
PY 2011
VL 16
IS 1
BP 710
EP 727
DI 10.3390/molecules16010710
PG 18
WC Chemistry, Organic
SC Chemistry
GA 711MT
UT WOS:000286596400051
PM 21245806
ER

PT J
AU Johnson, C
   Darling, SB
   You, YJ
AF Johnson, Christopher
   Darling, Seth B.
   You, Youngjae
TI Density functional theory as a guide for the design of pyran dyes for
   dye-sensitized solar cells
SO MONATSHEFTE FUR CHEMIE
LA English
DT Article
DE Absorption spectra; Computational chemistry; Dyes; Electronic structure;
   Orbitals
ID SINGLET OXYGEN GENERATION; CHALCOGENOXANTHYLIUM DYES; HIGH-EFFICIENCY;
   STATE; TIO2; ANALOGS; SULFUR; FILMS; DFT
AB Using density functional theory and hybrids, we examined several derivatives of the dye 4-(dicyanomethylene)-2-methyl-6-(p-dimethylaminostyryl)-4H-pyran, with the objective of identifying modifications which would improve the properties of dyes for dye-sensitized solar cells. We calculated the electronic structure of numerous derivatives at the HOMO and LUMO energy levels, with the hypothesis that directing the flow of excited electrons to the point of the dye at which the molecule attaches to TiO(2) would increase the energy conversion efficiency of the cell. We also examined the UV-visible absorption spectra of the dyes, with the objective of capturing the maximum amount of solar light. By use of the derivatives we compared the use of two electron-donating groups instead of one, extension of the conjugated chain leading to the attachment point of the dye, use of oxygen versus sulfur or selenium in the dye, and the use of different electron-donating groups. We identified several promising donating groups and determined that the other modifications to the dye are likely to increase solar cell efficiency.
C1 [Johnson, Christopher; You, Youngjae] S Dakota State Univ, Dept Chem & Biochem, Brookings, SD 57007 USA.
   [Darling, Seth B.] Argonne Natl Lab, Ctr Nanoscale Mat, Argonne, IL 60439 USA.
RP You, YJ (reprint author), S Dakota State Univ, Dept Chem & Biochem, Brookings, SD 57007 USA.
EM youngjae.you@sdstate.edu
RI You, Youngjae/F-7320-2010; 
OI You, Youngjae/0000-0003-0835-464X
FU National Science Foundation/EPSCoR [0554609]; State of South Dakota; US
   Department of Energy, Office of Science, Office of Basic Energy Sciences
   [DE-AC02-06CH11357]; NASA South Dakota Space Grant Consortium
FX This material is based upon work supported by the National Science
   Foundation/EPSCoR Grant No. 0554609 and by the State of South Dakota.
   Use of the Center for Nanoscale Materials was supported by the US
   Department of Energy, Office of Science, Office of Basic Energy
   Sciences, under Contract No. DE-AC02-06CH11357. This material is based
   on work supported by the NASA South Dakota Space Grant Consortium.
NR 25
TC 4
Z9 4
U1 0
U2 4
PU SPRINGER WIEN
PI WIEN
PA SACHSENPLATZ 4-6, PO BOX 89, A-1201 WIEN, AUSTRIA
SN 0026-9247
J9 MONATSH CHEM
JI Mon. Chem.
PD JAN
PY 2011
VL 142
IS 1
BP 45
EP 52
DI 10.1007/s00706-010-0424-z
PG 8
WC Chemistry, Multidisciplinary
SC Chemistry
GA 702EW
UT WOS:000285878400007
ER

PT J
AU Lintott, C
   Schawinski, K
   Bamford, S
   Slosar, A
   Land, K
   Thomas, D
   Edmondson, E
   Masters, K
   Nichol, RC
   Raddick, MJ
   Szalay, A
   Andreescu, D
   Murray, P
   Vandenberg, J
AF Lintott, Chris
   Schawinski, Kevin
   Bamford, Steven
   Slosar, Anze
   Land, Kate
   Thomas, Daniel
   Edmondson, Edd
   Masters, Karen
   Nichol, Robert C.
   Raddick, M. Jordan
   Szalay, Alex
   Andreescu, Dan
   Murray, Phil
   Vandenberg, Jan
TI Galaxy Zoo 1: data release of morphological classifications for nearly
   900 000 galaxies
SO MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY
LA English
DT Article
DE methods: data analysis; galaxies: elliptical and lenticular; cD;
   galaxies: general; galaxies: spiral
ID DIGITAL-SKY-SURVEY; ARTIFICIAL NEURAL-NETWORKS; SPIRAL GALAXIES; STAR;
   CATALOG; SAMPLE; SYSTEM
AB Morphology is a powerful indicator of a galaxy's dynamical and merger history. It is strongly correlated with many physical parameters, including mass, star formation history and the distribution of mass. The Galaxy Zoo project collected simple morphological classifications of nearly 900 000 galaxies drawn from the Sloan Digital Sky Survey, contributed by hundreds of thousands of volunteers. This large number of classifications allows us to exclude classifier error, and measure the influence of subtle biases inherent in morphological classification. This paper presents the data collected by the project, alongside measures of classification accuracy and bias. The data are now publicly available and full catalogues can be downloaded in electronic format from http://data.galaxyzoo.org.
C1 [Lintott, Chris; Land, Kate] Oxford Astrophys, Oxford OX1 3RH, England.
   [Lintott, Chris] Adler Planetarium, Chicago, IL 60605 USA.
   [Schawinski, Kevin] Yale Univ, Dept Phys, New Haven, CT 06511 USA.
   [Schawinski, Kevin] Yale Univ, Yale Ctr Astron & Astrophys, New Haven, CT 06520 USA.
   [Bamford, Steven] Univ Nottingham, Ctr Astron & Particle Theory, Nottingham NG7 2RD, England.
   [Slosar, Anze] Brookhaven Natl Lab, Upton, NY 11973 USA.
   [Thomas, Daniel; Edmondson, Edd; Masters, Karen; Nichol, Robert C.] Univ Portsmouth, Inst Cosmol & Gravitat, Portsmouth PO1 3FX, Hants, England.
   [Raddick, M. Jordan; Szalay, Alex; Vandenberg, Jan] Johns Hopkins Univ, Dept Phys & Astron, Baltimore, MD 21218 USA.
   [Andreescu, Dan] LinkLab, Bronx, NY 10471 USA.
   [Murray, Phil] Fingerprint Digital Media, Newtownards BT23 7GY, Down, North Ireland.
RP Lintott, C (reprint author), Oxford Astrophys, Denys Wilkinson Bldg,Keble Rd, Oxford OX1 3RH, England.
EM cjl@astro.ox.ac.uk; kevin.schawinski@yale.edu
RI Bamford, Steven/E-8702-2010; 
OI Bamford, Steven/0000-0001-7821-7195; Schawinski,
   Kevin/0000-0001-5464-0888; Masters, Karen/0000-0003-0846-9578
FU US Department of Energy [DE-AC02-98CH10886]; Microsoft; Leverhulme
   Trust; STFC; NASA [PF9-00069, NAS8-03060]; Peter and Patricia Gruber
   Foundation; University of Portsmouth; SEPnet; Alfred P. Sloan
   Foundation; National Science Foundation; Japanese Monbukagakusho; Max
   Planck Society; Higher Education Funding Council for England; American
   Museum of Natural History; Astrophysical Institute Potsdam; University
   of Basel; University of Cambridge; Case Western Reserve University;
   University of Chicago; Drexel University; Fermilab; Institute for
   Advanced Study; Japan Participation Group; Johns Hopkins University;
   Joint Institute for Nuclear Astrophysics; Kavli Institute for Particle
   Astrophysics and Cosmology; Korean Scientist Group; Chinese Academy of
   Sciences (LAMOST); Los Alamos National Laboratory; Max-Planck-Institute
   for Astronomy (MPIA); Max-Planck-Institute for Astrophysics (MPA); New
   Mexico State University; Ohio State University; University of
   Pittsburgh; Princeton University; United States Naval Observatory;
   University of Washington; Google
FX The data presented in this paper are the result of the efforts of the
   Galaxy Zoo volunteers, without whom this work would not have been
   possible.; Galaxy Zoo has been supported in part by a Jim Gray research
   grant from Microsoft, and by a grant from The Leverhulme Trust. CL
   acknowledges support from the STFC Science in Society Program and The
   Leverhulme Trust, and thanks Prof. Joe Silk for his support. The team
   thank Jean Tate for assiduous copy-editing. This work is supported in
   part by the US Department of Energy under Contract No.
   DE-AC02-98CH10886. Support for the work of KS was provided by NASA
   through Einstein Postdoctoral Fellowship grant number PF9-00069 issued
   by the Chandra X-ray Observatory Center, which is operated by the
   Smithsonian Astrophysical Observatory for and on behalf of NASA under
   contract NAS8-03060. KM acknowledges funding from the Peter and Patricia
   Gruber Foundation as the 2008 IAU Fellow, and from the University of
   Portsmouth and SEPnet (www.sepnet.ac.uk). RCN thanks Google for partial
   funding during the Galaxy Zoo project.; Funding for the SDSS and SDSS-II
   has been provided by the Alfred P. Sloan Foundation, the Participating
   Institutions, the National Science Foundation, the US Department of
   Energy, the National Aeronautics and Space Administration, the Japanese
   Monbukagakusho, the Max Planck Society, and the Higher Education Funding
   Council for England. The SDSS web site is http://www.sdss.org/.; The
   SDSS is managed by the Astrophysical Research Consortium for the
   Participating Institutions. The Participating Institutions are the
   American Museum of Natural History, Astrophysical Institute Potsdam,
   University of Basel, University of Cambridge, Case Western Reserve
   University, University of Chicago, Drexel University, Fermilab, the
   Institute for Advanced Study, the Japan Participation Group, Johns
   Hopkins University, the Joint Institute for Nuclear Astrophysics, the
   Kavli Institute for Particle Astrophysics and Cosmology, the Korean
   Scientist Group, the Chinese Academy of Sciences (LAMOST), Los Alamos
   National Laboratory, the Max-Planck-Institute for Astronomy (MPIA), the
   Max-Planck-Institute for Astrophysics (MPA), New Mexico State
   University, Ohio State University, University of Pittsburgh, University
   of Portsmouth, Princeton University, the United States Naval Observatory
   and the University of Washington.
NR 43
TC 205
Z9 206
U1 0
U2 8
PU WILEY-BLACKWELL
PI MALDEN
PA COMMERCE PLACE, 350 MAIN ST, MALDEN 02148, MA USA
SN 0035-8711
J9 MON NOT R ASTRON SOC
JI Mon. Not. Roy. Astron. Soc.
PD JAN 1
PY 2011
VL 410
IS 1
BP 166
EP 178
DI 10.1111/j.1365-2966.2010.17432.x
PG 13
WC Astronomy & Astrophysics
SC Astronomy & Astrophysics
GA 693UH
UT WOS:000285250400013
ER

PT J
AU Walker, ES
   Hook, IM
   Sullivan, M
   Howell, DA
   Astier, P
   Balland, C
   Basa, S
   Bronder, TJ
   Carlberg, R
   Conley, A
   Fouchez, D
   Guy, J
   Hardin, D
   Pain, R
   Perrett, K
   Pritchet, C
   Regnault, N
   Rich, J
   Aldering, G
   Fakhouri, HK
   Kronborg, T
   Palanque-Delabrouille, N
   Perlmutter, S
   Ruhlmann-Kleider, V
   Zhang, T
AF Walker, E. S.
   Hook, I. M.
   Sullivan, M.
   Howell, D. A.
   Astier, P.
   Balland, C.
   Basa, S.
   Bronder, T. J.
   Carlberg, R.
   Conley, A.
   Fouchez, D.
   Guy, J.
   Hardin, D.
   Pain, R.
   Perrett, K.
   Pritchet, C.
   Regnault, N.
   Rich, J.
   Aldering, G.
   Fakhouri, H. K.
   Kronborg, T.
   Palanque-Delabrouille, N.
   Perlmutter, S.
   Ruhlmann-Kleider, V.
   Zhang, T.
TI Supernova Legacy Survey: using spectral signatures to improve Type Ia
   supernovae as distance indicators
SO MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY
LA English
DT Article
DE cosmology: observations; supernovae: general
ID LIGHT-CURVE SHAPES; COSMOLOGICAL PARAMETERS; PRECISE DISTANCE; HOST
   GALAXIES; DARK ENERGY; SKY SURVEY; SPECTROSCOPY; EXTINCTION; EVOLUTION;
   ULTRAVIOLET
AB Optical long-slit spectroscopy at the Gemini-North telescope using the Gemini Multi-Object Spectrograph (GMOS) was used to classify targets from the Supernova Legacy Survey (SNLS) from 2005 July and 2006 May-2008 May. During this time, 95 objects were observed. Where possible, the objects' redshifts (z) were measured from narrow emission or absorption features in the host galaxy spectrum, otherwise they were measured from the broader supernova features. We present spectra of 68 confirmed or probable SNe Ia from SNLS with redshifts in the range 0.17 < z < 1.02. In combination with earlier SNLS Gemini and VLT spectra, we used these new observations to measure pseudo-equivalent widths (EWs) of three spectral features - Ca ii H&K, Si ii and Mg ii - in 144 objects and compared them to the EWs of low-redshift SNe Ia from a sample drawn from the literature. No signs of changes with z are seen for the Ca ii H&K and Mg ii features. Systematically lower EW Si ii is seen at high redshift, but this can be explained by a change in demographics of the SNe Ia population within a two-component model combined with an observed correlation between EW Si ii and photometric light-curve stretch.
C1 [Walker, E. S.; Hook, I. M.; Sullivan, M.] Univ Oxford, Oxford OX1 3RH, England.
   [Walker, E. S.] INAF Osservatorio Astron Trieste, I-34143 Trieste, Italy.
   [Walker, E. S.] Scuola Normale Super Pisa, I-56126 Pisa, Italy.
   [Hook, I. M.] INAF Osservatorio Astron Roma, I-00040 Monte Porzio Catone, Italy.
   [Howell, D. A.] Global Telescope Network, Las Cumbres Observ, Goleta, CA 93117 USA.
   [Howell, D. A.] Univ Calif Santa Barbara, Dept Phys, Santa Barbara, CA 93106 USA.
   [Astier, P.; Guy, J.; Hardin, D.; Pain, R.; Regnault, N.; Kronborg, T.] Univ Paris 07, Univ Paris 06, LPNHE, CNRS IN2P3, F-75252 Paris 05, France.
   [Balland, C.] Univ Paris 11, F-91405 Orsay, France.
   [Balland, C.; Basa, S.; Zhang, T.] CNRS, LAM, F-13388 Marseille 13, France.
   [Bronder, T. J.] USAF, Res Lab, Adv Elect Lasers Branch, Kirtland AFB, NM 87117 USA.
   [Carlberg, R.; Perrett, K.] Univ Toronto, Dept Astron & Astrophys, Toronto, ON M5S 3H4, Canada.
   [Conley, A.] Univ Colorado, Dept Astrophys & Planetary Sci, Boulder, CO 80309 USA.
   [Fouchez, D.] CNRS Marseille Luminy, CPPM, F-13288 Marseille 9, France.
   [Perrett, K.] DRDC Ottawa, Netowrk Informat Operat, Ottawa, ON K1A 0Z4, Canada.
   [Pritchet, C.] Univ Victoria, Dept Phys & Astron, Victoria, BC V8W 3P6, Canada.
   [Rich, J.; Palanque-Delabrouille, N.; Ruhlmann-Kleider, V.] CEA Saclay, DSM Irfu Spp, F-91191 Gif Sur Yvette, France.
   [Aldering, G.; Fakhouri, H. K.; Perlmutter, S.] Univ Calif Berkeley, Lawrence Berkeley Lab, Berkeley, CA 94720 USA.
RP Walker, ES (reprint author), Univ Oxford, Denys Wilkinson Bldg,Keble Rd, Oxford OX1 3RH, England.
EM emma.walker@sns.it
RI Carlberg, Raymond/I-6947-2012; Perlmutter, Saul/I-3505-2015; 
OI Carlberg, Raymond/0000-0002-7667-0081; Perlmutter,
   Saul/0000-0002-4436-4661; Sullivan, Mark/0000-0001-9053-4820
FU Science and Technology Facilities Council; ASI [I/016/07/0];
   Alberta-Bart Holaday; Royal Society
FX We gratefully acknowledge the Gemini queue observers and support staff
   for taking all the SNLS Gemini data. This work is based on observations
   obtained at the Gemini Observatory, which is operated by the Association
   of Universities for Research in Astronomy, Inc., under a cooperative
   agreement with the NSF on behalf of the Gemini partnership: the National
   Science Foundation (United States), the Science and Technology
   Facilities Council (United Kingdom), the National Research Council
   (Canada), CONICYT (Chile), the Australian Research Council (Australia),
   Ministrio da Cincia e Tecnologia (Brazil) and Ministerio de Ciencia,
   Tecnolog e Innovacin Productiva (Argentina). This work is also based in
   part on observations obtained with MegaPrime/MegaCam, a joint project of
   CFHT and CEA/DAPNIA, at the CFHT which is operated by the National
   Research Council (NRC) of Canada, the Institut National des Sciences de
   l'Universe of the Centre National de la Recherche Scientifique (CNRS) of
   France, and the University of Hawaii. The work also makes use of
   SUSPECT, the Online Supernova Spectrum Archive. ESW acknowledges the
   support of the Science and Technology Facilities Council and ASI
   contract I/016/07/0; TJB acknowledges the support of the Alberta-Bart
   Holaday scholarship and MS acknowledges support from the Royal Society.
NR 82
TC 32
Z9 32
U1 0
U2 0
PU OXFORD UNIV PRESS
PI OXFORD
PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND
SN 0035-8711
EI 1365-2966
J9 MON NOT R ASTRON SOC
JI Mon. Not. Roy. Astron. Soc.
PD JAN
PY 2011
VL 410
IS 2
BP 1262
EP 1282
DI 10.1111/j.1365-2966.2010.17519.x
PG 21
WC Astronomy & Astrophysics
SC Astronomy & Astrophysics
GA 700TA
UT WOS:000285766000041
ER

PT J
AU Maxwell, RM
   Lundquist, JK
   Mirocha, JD
   Smith, SG
   Woodward, CS
   Tompson, AFB
AF Maxwell, Reed M.
   Lundquist, Julie K.
   Mirocha, Jeffrey D.
   Smith, Steven G.
   Woodward, Carol S.
   Tompson, Andrew F. B.
TI Development of a Coupled Groundwater-Atmosphere Model
SO MONTHLY WEATHER REVIEW
LA English
DT Article
ID SPATIALLY-VARIABLE WATER; ENERGY-BALANCE PROCESSES; CLIMATE-CHANGE
   SCENARIOS; SURFACE-HYDROLOGY MODEL; OKLAHOMA-TEXAS DROUGHT; SOUTHERN
   GREAT-PLAINS; LAND-SURFACE; SOIL-MOISTURE; MESOSCALE MODEL;
   BOUNDARY-LAYER
AB Complete models of the hydrologic cycle have gained recent attention as research has shown interdependence between the coupled land and energy balance of the subsurface, land surface, and lower atmosphere. PF. WRF is a new model that is a combination of the Weather Research and Forecasting ( WRF) atmospheric model and a parallel hydrology model (ParFlow) that fully integrates three-dimensional, variably saturated subsurface flow with overland flow. These models are coupled in an explicit, operator-splitting manner via the Noah land surface model (LSM). Here, the coupled model formulation and equations are presented and a balance of water between the subsurface, land surface, and atmosphere is verified. The improvement in important physical processes afforded by the coupled model using a number of semi-idealized simulations over the Little Washita watershed in the southern Great Plains is demonstrated. These simulations are initialized with a set of offline spinups to achieve a balanced state of initial conditions. To quantify the significance of subsurface physics, compared with other physical processes calculated in WRF, these simulations are carried out with two different surface spinups and three different microphysics parameterizations in WRF. These simulations illustrate enhancements to coupled model physics for two applications: water resources and wind-energy forecasting. For the water resources example, it is demonstrated how PF. WRF simulates explicit rainfall and water storage within the basin and runoff. Then the hydrographs predicted by different microphysics schemes within WRF are compared. Because soil moisture is expected to impact boundary layer winds, the applicability of the model to wind-energy applications is demonstrated by using PF. WRF and WRF simulations to provide estimates of wind and wind shear that are useful indicators of wind-power output.
C1 [Maxwell, Reed M.] Colorado Sch Mines, Dept Geol & Geol Engn, Golden, CO 80401 USA.
   [Lundquist, Julie K.] Univ Colorado, Dept Atmospher & Ocean Sci, Boulder, CO 80309 USA.
   [Mirocha, Jeffrey D.; Tompson, Andrew F. B.] Lawrence Livermore Natl Lab, Atmospher Earth & Energy Div, Livermore, CA USA.
   [Smith, Steven G.; Woodward, Carol S.] Lawrence Livermore Natl Lab, Computat Directorate, Livermore, CA USA.
RP Maxwell, RM (reprint author), Colorado Sch Mines, Dept Geol & Geol Engn, 1500 Illinois St, Golden, CO 80401 USA.
EM rmaxwell@mines.edu
RI Maxwell, Reed/D-7980-2013; Woodward, Carol/M-4008-2014; 
OI Maxwell, Reed/0000-0002-1364-4441; LUNDQUIST, JULIE/0000-0001-5490-2702
FU U.S. Department of Energy [DE-AC52-07NA27344]; LLNL Laboratory Directed
   Research and Development Program [COMP-10ERD011]; National Science
   Foundation; National Renewable Energy Laboratory
FX Portions of this work were performed under the auspices of the U.S.
   Department of Energy by Lawrence Livermore National Laboratory under
   Contract DE-AC52-07NA27344. This work was supported in part by the LLNL
   Laboratory Directed Research and Development Program under
   COMP-10ERD011. This research was also supported in part by the Golden
   Energy Computing Organization at the Colorado School of Mines using
   resources acquired with financial assistance from the National Science
   Foundation and the National Renewable Energy Laboratory.
NR 57
TC 50
Z9 50
U1 0
U2 31
PU AMER METEOROLOGICAL SOC
PI BOSTON
PA 45 BEACON ST, BOSTON, MA 02108-3693 USA
SN 0027-0644
J9 MON WEATHER REV
JI Mon. Weather Rev.
PD JAN
PY 2011
VL 139
IS 1
BP 96
EP 116
DI 10.1175/2010MWR3392.1
PG 21
WC Meteorology & Atmospheric Sciences
SC Meteorology & Atmospheric Sciences
GA 725NL
UT WOS:000287652100006
ER

PT S
AU White, JA
   Borja, RI
AF White, Joshua A.
   Borja, Ronaldo I.
BE Borja, RI
TI SCALABLE PRECONDITIONING TECHNIQUES FOR FULLY-COUPLED HYDROMECHANICAL
   MODELS
SO MULTISCALE AND MULTIPHYSICS PROCESSES IN GEOMECHANICS: RESULTS OF THE
   WORKSHOP ON MULTISCALE AND MULTIPHYSICS PROCESSES IN GEOMECHANICS
SE Springer Series in Geomechanics and Geoengineering
LA English
DT Proceedings Paper
CT International Workshop on Multiscale and Multiphysics Processes in
   Geomechanics
CY JUN 23-25, 2010
CL Stanford Univ, Stanford, CA
SP US Natl Sci Fdn, Geomechan & Geomaterials Program, Stanford Univ, John A Blume Earthquake Engn Ctr
HO Stanford Univ
DE algebraic multigrid; coupled geomechanics; finite elements;
   Newton-Krylov
AB In this study, we consider efficient solution methods for mixed finite element models of variably-saturated fluid flow through deformable porous media. Our main focus is preconditioning techniques to accelerate the convergence of implicit Newton-Krylov solvers. We highlight an approach in which preconditioners are built from block-factorizations of the coupled system. The resulting methodology allows one to extend single-physics preconditioners in a natural way to multi-physics applications, allowing for significant code reuse while still capturing the tightly-coupled nature of the underlying physics. The proposed methodology has been extensively tested on large, three-dimensional problems with several million unknowns. Results demonstrate that an algebraic multigrid variant of the block-preconditioner leads to mesh-independent solver convergence and good parallel efficiency.
C1 [White, Joshua A.] Lawrence Livermore Natl Lab, Computat Geosci Grp, Livermore, CA 94551 USA.
RP White, JA (reprint author), Lawrence Livermore Natl Lab, Computat Geosci Grp, POB 808,L-231, Livermore, CA 94551 USA.
EM jawhite@llnl.gov; borja@stanford.edu
NR 5
TC 0
Z9 0
U1 0
U2 1
PU SPRINGER-VERLAG BERLIN
PI BERLIN
PA HEIDELBERGER PLATZ 3, D-14197 BERLIN, GERMANY
SN 1866-8755
BN 978-3-642-19629-4
J9 SPRINGER SER GEOMECH
PY 2011
BP 129
EP 132
PG 4
WC Engineering, Civil; Engineering, Mechanical; Engineering, Geological
SC Engineering
GA BJL89
UT WOS:000329001600033
ER

PT S
AU Vorobiev, O
AF Vorobiev, Oleg
BE Borja, RI
TI EQUIVALENT CONTINUUM MODELING FOR WAVE PROPAGATION IN DISCONTINUOUS
   MEDIA
SO MULTISCALE AND MULTIPHYSICS PROCESSES IN GEOMECHANICS: RESULTS OF THE
   WORKSHOP ON MULTISCALE AND MULTIPHYSICS PROCESSES IN GEOMECHANICS
SE Springer Series in Geomechanics and Geoengineering
LA English
DT Proceedings Paper
CT International Workshop on Multiscale and Multiphysics Processes in
   Geomechanics
CY JUN 23-25, 2010
CL Stanford Univ, Stanford, CA
SP US Natl Sci Fdn, Geomechan & Geomaterials Program, Stanford Univ, John A Blume Earthquake Engn Ctr
HO Stanford Univ
DE equivalent continuum; jointed rock; wave propagations
ID JOINTED ROCK MASSES
AB This study presents numeric simulations of nonlinear wave propagating through jointed rock masses. The simulations were performed using the Lagrangian hydrocode GEODYN-L with joints treated explicitly using an advanced contact algorithm.
C1 Lawrence Livermore Natl Lab, Livermore, CA 94550 USA.
RP Vorobiev, O (reprint author), Lawrence Livermore Natl Lab, L-231,POB 808, Livermore, CA 94550 USA.
EM vorobiev1@llnl.gov
NR 8
TC 0
Z9 0
U1 2
U2 3
PU SPRINGER-VERLAG BERLIN
PI BERLIN
PA HEIDELBERGER PLATZ 3, D-14197 BERLIN, GERMANY
SN 1866-8755
BN 978-3-642-19629-4
J9 SPRINGER SER GEOMECH
PY 2011
BP 157
EP 160
PG 4
WC Engineering, Civil; Engineering, Mechanical; Engineering, Geological
SC Engineering
GA BJL89
UT WOS:000329001600040
ER

PT J
AU Ron, D
   Safro, I
   Brandt, A
AF Ron, Dorit
   Safro, Ilya
   Brandt, Achi
TI RELAXATION-BASED COARSENING AND MULTISCALE GRAPH ORGANIZATION
SO MULTISCALE MODELING & SIMULATION
LA English
DT Article
DE relaxation-based coarsening; multiscale and multilevel methods for
   graphs; algebraic distance; partitioning; graph linear ordering
ID MULTILEVEL; RENORMALIZATION
AB In this paper we generalize and improve the multiscale organization of graphs by introducing a new measure that quantifies the "closeness" between two nodes. The calculation of the measure is linear in the number of edges in the graph and involves just a small number of relaxation sweeps. A similar notion of distance is then calculated and used at each coarser level. We demonstrate the use of this measure in multiscale methods for several important combinatorial optimization problems and discuss the multiscale graph organization.
C1 [Ron, Dorit; Brandt, Achi] Weizmann Inst Sci, Fac Math & Comp Sci, IL-76100 Rehovot, Israel.
   [Safro, Ilya] Argonne Natl Lab, Math & Comp Sci Div, Argonne, IL 60439 USA.
RP Ron, D (reprint author), Weizmann Inst Sci, Fac Math & Comp Sci, IL-76100 Rehovot, Israel.
EM dorit.ron@weizmann.ac.il; safro@mcs.anl.gov; achi.brandt@weizmann.ac.il
RI Safro, Ilya/D-9383-2012
FU CSCAPES Institute; DOE [DE-AC02-06CH11357]
FX This work was partially funded by the CSCAPES Institute, a DOE project,
   and in part by DOE contract DE-AC02-06CH11357. This article was created
   in part by UChicago Argonne, LLC, operator of Argonne National
   Laboratory. Argonne, a U. S. Department of Energy Office of Science
   laboratory, is operated under contract DE-ACO2-06CH11357. The U. S.
   Government retains a nonexclusive, royalty-free license to publish or
   reproduce the published form of this contribution, or to allow others to
   do so, for U. S. Government purposes. Copyright is owned by SIAM to the
   extent not limited by these rights.
NR 44
TC 18
Z9 18
U1 1
U2 2
PU SIAM PUBLICATIONS
PI PHILADELPHIA
PA 3600 UNIV CITY SCIENCE CENTER, PHILADELPHIA, PA 19104-2688 USA
SN 1540-3459
EI 1540-3467
J9 MULTISCALE MODEL SIM
JI Multiscale Model. Simul.
PY 2011
VL 9
IS 1
BP 407
EP 423
DI 10.1137/100791142
PG 17
WC Mathematics, Interdisciplinary Applications; Physics, Mathematical
SC Mathematics; Physics
GA 743AY
UT WOS:000288988900016
ER

PT J
AU Prinz, JH
   Held, M
   Smith, JC
   Noe, F
AF Prinz, Jan-Hendrik
   Held, Martin
   Smith, Jeremy C.
   Noe, Frank
TI EFFICIENT COMPUTATION, SENSITIVITY, AND ERROR ANALYSIS OF COMMITTOR
   PROBABILITIES FOR COMPLEX DYNAMICAL PROCESSES
SO MULTISCALE MODELING & SIMULATION
LA English
DT Article
DE Markov state model; diffusion dynamics; committor probability;
   uncertainty estimation; Bayesian inference; error analysis
ID MARKOVIAN STATE MODELS; ISOCOMMITTOR SURFACES; TRANSITION-STATES;
   JUMP-PROCESSES; ISING-MODEL; PATH; ENSEMBLE; SYSTEMS; RATES
AB In many fields of physics, chemistry, and biology, the characterization of rates and pathways between certain states or species is of fundamental interest. The central mathematical object in such situations is the committor probability-a generalized reaction coordinate that measures the progress of the process as the probability of proceeding to the target state rather than relapsing to the source state. Here, we conduct a numerical analysis of the committor. First, it is shown that committors can be expressed by the stationary eigenfunctions of a modified dynamical operator, thus relating the committors to the dominant eigenfunctions of the original operator. Based on this reformulation, committors can be efficiently computed for systems with large state spaces. Moreover, a sensitivity analysis of the committor is conducted, which allows its statistical uncertainty from estimation to be quantified within a Bayesian framework. The methods are illustrated on two examples of diffusive dynamics: a two-dimensional model potential with three minima, and a three-dimensional model representing protein-ligand binding.
C1 [Prinz, Jan-Hendrik] Univ Heidelberg, IWR, D-69120 Heidelberg, Germany.
   [Held, Martin] FU Berlin, Inst Math & Comp Sci, D-14195 Berlin, Germany.
   [Smith, Jeremy C.] Oak Ridge Natl Lab, UT ORNL Ctr Mol Biophys, Oak Ridge, TN 37831 USA.
   [Prinz, Jan-Hendrik; Noe, Frank] FU Berlin, DFG Res Ctr Matheon, D-14195 Berlin, Germany.
RP Prinz, JH (reprint author), FU Berlin, DFG Res Ctr Matheon, Arnimallee 6, D-14195 Berlin, Germany.
EM prinz@mi.fu-berlin.de; martin.held@fu-berlin.de; smithjc@ornl.gov;
   frank.noe@fu-berlin.de
RI smith, jeremy/B-7287-2012
OI smith, jeremy/0000-0002-2978-3227
FU DFG International Graduate College 710; DFG Research Center Matheon; DFG
   [825/1-2]; "Multiscale Mathematics and Optimization for Complex Systems"
   from the Offices of Biological and Environmental Research and Advanced
   Scientific Computing of the United States Department of Energy
   [DE-PS02-08ER08-13]
FX IWR, University of Heidelberg, Im Neuenheimer Feld 368, 69120
   Heidelberg, Germany. Current address: DFG Research Center Matheon, FU
   Berlin, Arnimallee 6, 14195 Berlin, Germany (prinz@mi.fu-berlin.de).
   This author acknowledges funding from the DFG International Graduate
   College 710 and also funding from the DFG Research Center Matheon.;
   UT/ORNL Center for Molecular Biophysics, Oak Ridge National Laboratory,
   P.O. Box 2008, Oak Ridge, TN 37831-6164(smithjc@ornl.gov). This author
   acknowledges support from grant initiative DE-PS02-08ER08-13 "Multiscale
   Mathematics and Optimization for Complex Systems" from the Offices of
   Biological and Environmental Research and Advanced Scientific Computing
   of the United States Department of Energy.; DFG Research Center Matheon,
   FU Berlin, Arnimallee 6, 14195 Berlin, Germany (frank.noe@fu-berlin.de).
   This author acknowledges funding from DFG grant 825/1-2 and also funding
   from the DFG Research Center Matheon.
NR 37
TC 11
Z9 11
U1 1
U2 11
PU SIAM PUBLICATIONS
PI PHILADELPHIA
PA 3600 UNIV CITY SCIENCE CENTER, PHILADELPHIA, PA 19104-2688 USA
SN 1540-3459
J9 MULTISCALE MODEL SIM
JI Multiscale Model. Simul.
PY 2011
VL 9
IS 2
BP 545
EP 567
DI 10.1137/100789191
PG 23
WC Mathematics, Interdisciplinary Applications; Physics, Mathematical
SC Mathematics; Physics
GA 786GI
UT WOS:000292291100002
ER

PT J
AU Scheichl, R
   Vassilevski, PS
   Zikatanov, LT
AF Scheichl, Robert
   Vassilevski, Panayot S.
   Zikatanov, Ludmil T.
TI WEAK APPROXIMATION PROPERTIES OF ELLIPTIC PROJECTIONS WITH FUNCTIONAL
   CONSTRAINTS
SO MULTISCALE MODELING & SIMULATION
LA English
DT Article
DE coarse spaces; overlapping Schwarz method; algebraic multigrid; elliptic
   problems with large coefficient variation; abstract Bramble-Hilbert-type
   lemma
ID DOMAIN DECOMPOSITION PRECONDITIONERS; HIGH-CONTRAST MEDIA; DISCONTINUOUS
   COEFFICIENTS; SUBSPACE CORRECTIONS; LINEAR FUNCTIONALS; MULTISCALE
   FLOWS; SCHWARZ METHODS; COARSE SPACES; INTERPOLATION
AB This paper is on the construction of energy-minimizing coarse spaces that obey certain functional constraints and can thus be used, for example, to build robust coarse spaces for elliptic problems with large variations in the coefficients. In practice they are built by patching together solutions to appropriate local saddle point or eigenvalue problems. We develop an abstract framework for such constructions, akin to an abstract Bramble-Hilbert-type lemma, and then apply it in the design of coarse spaces for discretizations of PDEs with highly varying coefficients. The stability and approximation bounds of the constructed interpolant are in the weighted L-2 norm and are independent of the variations in the coefficients. Such spaces can be used, for example, in two-level overlapping Schwarz algorithms for elliptic PDEs with large coefficient jumps generally not resolved by a standard coarse grid or for numerical upscaling purposes. Some numerical illustration is provided.
C1 [Scheichl, Robert] Univ Bath, Dept Math Sci, Bath BA2 7AY, Avon, England.
   [Vassilevski, Panayot S.] Lawrence Livermore Natl Lab, Ctr Appl Sci Comp, Livermore, CA 94551 USA.
   [Zikatanov, Ludmil T.] Penn State Univ, Dept Math, University Pk, PA 16802 USA.
RP Scheichl, R (reprint author), Univ Bath, Dept Math Sci, Bath BA2 7AY, Avon, England.
EM R.Scheichl@bath.ac.uk; panayot@llnl.gov; ltz@math.psu.edu
RI Zikatanov, Ludmil/F-9365-2010; 
OI Zikatanov, Ludmil/0000-0002-5189-4230; Scheichl,
   Robert/0000-0001-8493-4393
FU U.S. Department of Energy by Lawrence Livermore National Laboratory
   [DE-AC52-07NA27344];  [NSF-DMS-0810982]
FX This work was performed under the auspices of the U.S. Department of
   Energy by Lawrence Livermore National Laboratory under contract
   DE-AC52-07NA27344.; Department of Mathematics, The Pennsylvania State
   University, University Park, PA 16802 (ltz@math.psu.edu). The work of
   this author was supported in part by NSF-DMS-0810982.
NR 36
TC 9
Z9 9
U1 0
U2 2
PU SIAM PUBLICATIONS
PI PHILADELPHIA
PA 3600 UNIV CITY SCIENCE CENTER, PHILADELPHIA, PA 19104-2688 USA
SN 1540-3459
J9 MULTISCALE MODEL SIM
JI Multiscale Model. Simul.
PY 2011
VL 9
IS 4
BP 1677
EP 1699
DI 10.1137/110821639
PG 23
WC Mathematics, Interdisciplinary Applications; Physics, Mathematical
SC Mathematics; Physics
GA 866FO
UT WOS:000298366100015
ER

PT S
AU Brumby, SP
AF Brumby, Steven P.
BA Braun, JJ
BF Braun, JJ
TI Image fusion for remote sensing using fast, large-scale neuroscience
   models
SO MULTISENSOR, MULTISOURCE INFORMATION FUSION: ARCHITECTURES, ALGORITHMS,
   AND APPLICATIONS 2011
SE Proceedings of SPIE
LA English
DT Proceedings Paper
CT Conference on Multisensor, Multisource Information Fusion -
   Architectures, Algorithms, and Applications
CY APR 27-28, 2011
CL Orlando, FL
DE Visual cortex; sparse coding; artificial neural network
ID MACAQUE VISUAL-CORTEX; SPARSE REPRESENTATION; OBJECT RECOGNITION;
   DICTIONARIES; ARCHITECTURE; SELECTIVITY; NETWORKS; CELLS
AB We present results with large-scale neuroscience-inspired models for feature detection using multi-spectral visible/infrared satellite imagery. We describe a model using an artificial neural network architecture and learning rules to build sparse scene representations over an adaptive dictionary, fusing spectral and spatial textural characteristics of the objects of interest. Our results with fast codes implemented on clusters of graphical processor units (GPUs) suggest that visual cortex models are a promising approach to practical pattern recognition problems in remote sensing, even for datasets using spectral bands not found in natural visual systems.
C1 Los Alamos Natl Lab, Los Alamos, NM 87545 USA.
RP Brumby, SP (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA.
EM brumby@lanl.gov
NR 30
TC 0
Z9 0
U1 0
U2 2
PU SPIE-INT SOC OPTICAL ENGINEERING
PI BELLINGHAM
PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA
SN 0277-786X
BN 978-0-81948-638-7
J9 PROC SPIE
PY 2011
VL 8064
AR 806402
DI 10.1117/12.884447
PG 8
WC Engineering, Electrical & Electronic; Optics
SC Engineering; Optics
GA BXX74
UT WOS:000297514600001
ER

PT J
AU Zhou, ZK
   Peng, XN
   Yang, ZJ
   Zhang, ZS
   Li, M
   Su, XR
   Zhang, Q
   Shan, XY
   Wang, QQ
   Zhang, ZY
AF Zhou, Zhang-Kai
   Peng, Xiao-Niu
   Yang, Zhong-Jian
   Zhang, Zong-Suo
   Li, Min
   Su, Xiong-Rui
   Zhang, Qing
   Shan, Xinyan
   Wang, Qu-Quan
   Zhang, Zhenyu
TI Tuning Gold Nanorod-Nanoparticle Hybrids into Plasmonic Fano Resonance
   for Dramatically Enhanced Light Emission and Transmission
SO NANO LETTERS
LA English
DT Article
DE Plasmonic Fano resonance; plasmon hybrid; gold percolating film; gold
   nanorod array; enhanced transmission; enhanced photoluminescence
ID SEMICONTINUOUS METAL-FILMS; EXTRAORDINARY OPTICAL-TRANSMISSION;
   SUBWAVELENGTH HOLE ARRAYS; RAMAN-SCATTERING; PHOTON AVALANCHE;
   SPECTROSCOPY; LUMINESCENCE; NANOCAVITIES; EXCITATION; MOLECULES
AB We investigate the optical response of a gold nanorod array coupled with a semicontinuous nanoparticle film. We find that, as the gold nanoparticle film is adjusted to the percolating regime, the nanorod-film hybrids are tuned into plasmonic Fano resonance, characterized by the coherent coupling of discrete plasmonic modes of the nanorod array with the continuum band of the percolating film, Consequently, optical transmission of the percolating film is substantially enhanced. Even more strikingly, electromagnetic fields around the nanorod array become much stronger, as reflected by 2 orders of magnitude enhancement in the avalanche multiphoton luminescence. These findings may prove instrumental in the design of various plasmonic nanodevices.
C1 [Zhou, Zhang-Kai; Peng, Xiao-Niu; Yang, Zhong-Jian; Zhang, Zong-Suo; Li, Min; Su, Xiong-Rui; Wang, Qu-Quan] Wuhan Univ, Dept Phys, Wuhan 430072, Peoples R China.
   [Zhang, Qing; Shan, Xinyan] Tsinghua Univ, Dept Phys, Beijing 100084, Peoples R China.
   [Zhang, Zhenyu] Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA.
   [Zhang, Zhenyu] Univ Tennessee, Dept Phys & Astron, Knoxville, TN 37996 USA.
   [Zhang, Zhenyu] Univ Sci & Technol China, ICQD, Hefei 230026, Anhui, Peoples R China.
RP Wang, QQ (reprint author), Wuhan Univ, Dept Phys, Wuhan 430072, Peoples R China.
EM qqwang@whu.edu.cn
RI Wang, Qu-Quan/A-6029-2012; Zhang, Qing/N-6703-2014
OI Zhang, Qing/0000-0002-5811-1761
FU NSFC [10874134]; National Basic Research Program of China [2007CB935300,
   2011CB922200]; U.S. DOE (Division of Materials Sciences and Engineering,
   Office of Basic Energy Sciences); U.S. NSF [DMR-0906025]
FX We gratefully thank Professor Qi-Kun Xue, Professor Qi-Huang Gong, and
   Professor Ying Gu for helpful discussions, Dr. Li Zhou and Dr. Xue-Feng
   Yu for sample characterizations, and Mr. Jia Li for help on the FDTD
   simulations. This work was supported in part by NSFC (10874134),
   National Basic Research Program of China (2007CB935300, 2011CB922200),
   the U.S. DOE (Division of Materials Sciences and Engineering, Office of
   Basic Energy Sciences), and by the U.S. NSF (DMR-0906025).
NR 51
TC 67
Z9 68
U1 8
U2 95
PU AMER CHEMICAL SOC
PI WASHINGTON
PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
SN 1530-6984
EI 1530-6992
J9 NANO LETT
JI Nano Lett.
PD JAN
PY 2011
VL 11
IS 1
BP 49
EP 55
DI 10.1021/nl1026869
PG 7
WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience &
   Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied;
   Physics, Condensed Matter
SC Chemistry; Science & Technology - Other Topics; Materials Science;
   Physics
GA 704CT
UT WOS:000286029400008
PM 21105724
ER

PT J
AU Hopkins, PE
   Reinke, CM
   Su, MF
   Olsson, RH
   Shaner, EA
   Leseman, ZC
   Serrano, JR
   Phinney, LM
   El-Kady, I
AF Hopkins, Patrick E.
   Reinke, Charles M.
   Su, Mehmet F.
   Olsson, Roy H., III
   Shaner, Eric A.
   Leseman, Zayd C.
   Serrano, Justin R.
   Phinney, Leslie M.
   El-Kady, Ihab
TI Reduction in the Thermal Conductivity of Single Crystalline Silicon by
   Phononic Crystal Patterning
SO NANO LETTERS
LA English
DT Article
DE Phononic crystal; thermal conductivity; phonon transport; incoherent vs.
   coherent effects
ID NANOWIRES; THERMOREFLECTANCE; FILMS; MODEL
AB Phononic crystals (PnCs) are the acoustic wave equivalent of photonic crystals, where a periodic array of scattering inclusions located in a homogeneous host material causes certain frequencies to be completely reflected by the structure. In conjunction with creating a phononic band gap, anomalous dispersion accompanied by a large reduction in phonon group velocities can lead to a massive reduction in silicon thermal conductivity. We measured the cross plane thermal conductivity of a series of single crystalline silicon PnCs using time domain thermoreflectance. The measured values are over an order of magnitude lower than those obtained for bulk Si (from 148 W m(-1) K-1 to as low as 6,8 W m(-1) K-1). The measured thermal conductivity is much smaller than that predicted by only accounting for boundary scattering at the interfaces of the PnC lattice, indicating that coherent phononic effects are causing an additional reduction to the cross plane thermal conductivity.
C1 [Hopkins, Patrick E.; Reinke, Charles M.; Olsson, Roy H., III; Shaner, Eric A.; Serrano, Justin R.; Phinney, Leslie M.; El-Kady, Ihab] Sandia Natl Labs, Albuquerque, NM 87185 USA.
   [Su, Mehmet F.; Leseman, Zayd C.; El-Kady, Ihab] Univ New Mexico, Albuquerque, NM 87131 USA.
RP El-Kady, I (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA.
EM ielkady@sandia.gov
RI El-Kady, Ihab/D-2886-2013; 
OI El-Kady, Ihab/0000-0001-7417-9814; Reinke, Charles/0000-0002-5869-9817
FU LDRD program office; Lockheed Martin Corporation, for the U.S.
   Department of Energy's National Nuclear Security Administration
   [DE-AC04-94AL85000]; Sandia National Laboratories Harry S. Truman
   Fellowship
FX The authors are grateful for funding from the LDRD program office.
   P.E.H. is grateful for funding through the Sandia National Laboratories
   Harry S. Truman Fellowship. Sandia National Laboratories is a
   multiprogram laboratory managed and operated by Sandia Corporation, a
   wholly owned subsidiary of Lockheed Martin Corporation, for the U.S.
   Department of Energy's National Nuclear Security Administration under
   Contract DE-AC04-94AL85000.
NR 36
TC 157
Z9 157
U1 8
U2 87
PU AMER CHEMICAL SOC
PI WASHINGTON
PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
SN 1530-6984
J9 NANO LETT
JI Nano Lett.
PD JAN
PY 2011
VL 11
IS 1
BP 107
EP 112
DI 10.1021/nl102918q
PG 6
WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience &
   Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied;
   Physics, Condensed Matter
SC Chemistry; Science & Technology - Other Topics; Materials Science;
   Physics
GA 704CT
UT WOS:000286029400018
PM 21105717
ER

PT J
AU Zeng, XQ
   Latimer, ML
   Xiao, ZL
   Panuganti, S
   Welp, U
   Kwok, WK
   Xu, T
AF Zeng, X. Q.
   Latimer, M. L.
   Xiao, Z. L.
   Panuganti, S.
   Welp, U.
   Kwok, W. K.
   Xu, T.
TI Hydrogen Gas Sensing with Networks of Ultrasmall Palladium Nanowires
   Formed on Filtration Membranes
SO NANO LETTERS
LA English
DT Article
DE Hydrogen sensor; palladium; nanowires; networks
ID MESOWIRE ARRAYS; THIN-FILMS; SENSORS; PD; NANOTUBES; FABRICATION;
   SWITCHES; ALLOYS
AB Hydrogen sensors based on single Pd nanowires show promising results in speed, sensitivity, and ultralow power consumption. The utilization of single Pd nanowires, however, Face challenges in nanofabrication, manipulation, and achieving ultrasmall transverse dimensions. We report on hydrogen sensors that take advantage of single palladium nanowires in high speed and sensitivity and that can be fabricated conveniently. The sensors are based on networks of ultrasmall (<10 nm) palladium nanowires deposited onto commercially available filtration membranes. We investigated the sensitivities and response times of these sensors as a function of the thickness of the nanowires and also compared them with a continuous reference film. The superior performance of the ultrasmall Pd nanowire network based sensors demonstrates the novelty of our fabrication approach, which can be directly applied to palladium alloy and other hydrogen sensing materials.
C1 [Zeng, X. Q.; Latimer, M. L.; Xiao, Z. L.; Welp, U.; Kwok, W. K.] Argonne Natl Lab, Div Mat Sci, Argonne, IL 60439 USA.
   [Zeng, X. Q.; Xu, T.] No Illinois Univ, Dept Chem & Biochem, De Kalb, IL 60115 USA.
   [Latimer, M. L.; Xiao, Z. L.; Panuganti, S.] No Illinois Univ, Dept Phys, De Kalb, IL 60115 USA.
RP Xiao, ZL (reprint author), Argonne Natl Lab, Div Mat Sci, 9700 S Cass Ave, Argonne, IL 60439 USA.
EM xiao@ani.gov
FU Department of Energy (DOE) [DE-FG02-06ER46334]; Northern Illinois
   University; DOE BES [DE-AC02-06CH11357]
FX The work on nanowire fabrication was supported by the Department of
   Energy (DOE) Grant DE-FG02-06ER46334. X.Q.Z. acknowledges partial
   support by the Nanoscience Fellowship of Northern Illinois University.
   We are grateful to Michael P. Zach and Phillip Stone for their technical
   assistance. The thin film deposition and morphological analyses were
   performed at the Center for Nanoscale Materials (CNM) and Electron
   Microscopy Center (EMC) of Argonne National Laboratory which is funded
   by DOE BES under Contract No. DE-AC02-06CH11357.
NR 29
TC 91
Z9 91
U1 6
U2 60
PU AMER CHEMICAL SOC
PI WASHINGTON
PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
SN 1530-6984
J9 NANO LETT
JI Nano Lett.
PD JAN
PY 2011
VL 11
IS 1
BP 262
EP 268
DI 10.1021/nl103682s
PG 7
WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience &
   Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied;
   Physics, Condensed Matter
SC Chemistry; Science & Technology - Other Topics; Materials Science;
   Physics
GA 704CT
UT WOS:000286029400045
PM 21114299
ER

PT J
AU Ma, Z
   Dai, S
AF Ma, Zhen
   Dai, Sheng
TI Development of Novel Supported Gold Catalysts: A Materials Perspective
SO NANO RESEARCH
LA English
DT Review
DE Gold; nanoparticles; catalyst design; catalyst support;
   functionalization; promotion; CO oxidation
ID TEMPERATURE CO OXIDATION; GAS SHIFT REACTION; MESOPOROUS SILICA
   MATERIALS; CHEMICAL-VAPOR-DEPOSITION; NIAU ALLOY NANOPARTICLES; IN-SITU
   SURFACTANT; PD-ZR ALLOY; CARBON-MONOXIDE; AU NANOPARTICLES; PREFERENTIAL
   OXIDATION
AB Since Haruta et al. discovered that small gold nanoparticles finely dispersed on certain metal oxide supports can exhibit surprisingly high activity in CO oxidation below room temperature, heterogeneous catalysis by supported gold nanoparticles has attracted tremendous attention. The majority of publications deal with the preparation and characterization of conventional gold catalysts (e.g., Au/TiO2), the use of gold catalysts in various catalytic reactions, as well as elucidation of the nature of the active sites and reaction mechanisms. In this overview, we highlight the development of novel supported gold catalysts from a materials perspective. Examples, mostly from those reported by our group, are given concerning the development of simple gold catalysts with single metal-support interfaces and heterostructured gold catalysts with complicated interfacial structures. Catalysts in the first category include active Au/SiO2 and Au/metal phosphate catalysts, and those in the second category include catalysts prepared by pre-modification of supports before loading gold, by post-modification of supported gold catalysts, or by simultaneous dispersion of gold and an inorganic component onto a support. CO oxidation has generally been employed as a probe reaction to screen the activities of these catalysts. These novel gold
C1 [Ma, Zhen] Fudan Univ, Dept Environm Sci & Engn, Shanghai 200433, Peoples R China.
   [Dai, Sheng] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA.
RP Ma, Z (reprint author), Fudan Univ, Dept Environm Sci & Engn, Shanghai 200433, Peoples R China.
EM zhenma@fudan.edu.cn; dais@ornl.gov
RI Ma, Zhen/F-1348-2010; Dai, Sheng/K-8411-2015
OI Ma, Zhen/0000-0002-2391-4943; Dai, Sheng/0000-0002-8046-3931
FU Office of Basic Energy Sciences, U. S. Department of Energy; U. S. DOE
   [DE-AC05-00OR22725]
FX Z. Ma thanks Fudan University for a start-up package and the National
   Science Foundation of China (No. 21007011) S. Dai thanks the Office of
   Basic Energy Sciences, U. S. Department of Energy for sponsorship. The
   Oak Ridge National Laboratory is managed by UT-Battelle, LLC for the U.
   S. DOE under Contract DE-AC05-00OR22725. Many colleagues working in the
   field of gold catalysis are acknowledged. In particular, the laboratory
   work of Dr. Wenfu Yan, Dr. Haoguo Zhu, Dr. Hongfeng Yin, and Dr. Shenghu
   Zhou made the current literature review possible.
NR 284
TC 99
Z9 99
U1 20
U2 278
PU TSINGHUA UNIV PRESS
PI BEIJING
PA TSINGHUA UNIV, RM A703, XUEYAN BLDG, BEIJING, 10084, PEOPLES R CHINA
SN 1998-0124
EI 1998-0000
J9 NANO RES
JI Nano Res.
PD JAN
PY 2011
VL 4
IS 1
BP 3
EP 32
DI 10.1007/s12274-010-0025-5
PG 30
WC Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science,
   Multidisciplinary; Physics, Applied
SC Chemistry; Science & Technology - Other Topics; Materials Science;
   Physics
GA 729TK
UT WOS:000287973600002
ER

PT S
AU Yoo, J
   Picraux, ST
   Yi, GC
AF Yoo, Jinkyoung
   Picraux, S. Thomas
   Yi, Gyu-Chul
BE Kobayashi, NP
   Talin, AA
   Islam, MS
TI Growth of ZnO-based nanorod heterostructures and their photonic device
   applications
SO NANOEPITAXY: MATERIALS AND DEVICES III
SE Proceedings of SPIE
LA English
DT Proceedings Paper
CT Conference on Nanoepitaxy - Materials and Devices III
CY AUG 24-25, 2011
CL San Diego, CA
SP SPIE
DE ZnO; GaN; nanoepitaxy; position-controlled growth; selective growth;
   coaxial heterostructures; light-emitting devices
AB This proceeding summarizes the materials preparation of position-controlled ZnO-based nanorod heterostructures and fabrication of vertically-aligned wide band gap semiconductor nanorod light-emitting devices. Especially the fabrication of GaN/InxGa1-xN/GaN/ZnO nanorod heterostructured visible-light-emitter arrays on sapphire and Si substrates, representing important progress in the field of nanoheteroepitaxy and photonic devices in nanoscale, are reported. Particularly, position-controlled vertical nanostructure arrays make those possible to prepare high-quality material systems without stress or strain accumulation and to fabricate high-performance light-emitting devices (LEDs) with a three-dimensional device configuration. Our method based on nanoheteroepitaxy and position-controlled nanodevice integration for fabricating GaN-based micro-LED arrays constitutes a promising strategy for resolving the issues of conventional GaN LEDs and fabricating high-performance LEDs on various substrates for potential optoelectronic integrated circuits and solid-state lighting applications.
C1 [Yoo, Jinkyoung; Picraux, S. Thomas] Los Alamos Natl Lab, Ctr Integrated Nanotechnol, Los Alamos, NM 87545 USA.
RP Yoo, J (reprint author), Los Alamos Natl Lab, Ctr Integrated Nanotechnol, POB 1663, Los Alamos, NM 87545 USA.
RI Yoo, Jinkyoung/B-5291-2008; Yi, Gyu-Chul/F-1326-2011
OI Yoo, Jinkyoung/0000-0002-9578-6979; 
NR 5
TC 1
Z9 1
U1 0
U2 2
PU SPIE-INT SOC OPTICAL ENGINEERING
PI BELLINGHAM
PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA
SN 0277-786X
BN 978-0-81948-716-2
J9 PROC SPIE
PY 2011
VL 8106
AR 81060N
DI 10.1117/12.896690
PG 7
WC Nanoscience & Nanotechnology; Optics; Physics, Applied
SC Science & Technology - Other Topics; Optics; Physics
GA BXD01
UT WOS:000295777800009
ER

PT S
AU Ni, S
   Wang, YB
   Liao, XZ
   Alhajeri, SN
   Li, HQ
   Ringer, SP
   Langdon, TG
   Zhu, YT
AF Ni, S.
   Wang, Y. B.
   Liao, X. Z.
   Alhajeri, S. N.
   Li, H. Q.
   Ringer, S. P.
   Langdon, T. G.
   Zhu, Y. T.
BE Wang, JT
   Figueiredo, RB
   Langdon, TG
TI Grain Size Effect on Deformation Twinning and De-Twinning in a
   Nanocrystalline Ni-Fe Alloy
SO NANOMATERIALS BY SEVERE PLASTIC DEFORMATION: NANOSPD5, PTS 1 AND 2
SE Materials Science Forum
LA English
DT Proceedings Paper
CT 5th International Conference on Nanomaterials by Severe Plastic
   Deformation
CY MAR 21-25, 2011
CL Nanjing Univ Sci & Technol, Nanjing, PEOPLES R CHINA
SP Nanjing Univ Sci & Technol, Int NanoSPD Steer Comm, Natl Nat Sci Fdn China, Minist Sci & Technol China, Chinese Acad Sci, Inst Metal Res, Baoshan Iron & Steel Co Ltd
HO Nanjing Univ Sci & Technol
DE Ni-Fe alloy; nanocrystalline materials; twinning; de-twinning
ID CENTERED-CUBIC METALS; STRAIN-RATE; TWINS; COPPER; DISLOCATION;
   MECHANISM; GROWTH; AL
AB The effect of grain size on the deformation twinning and de-twinning in a nanocrystalline Ni-Fe alloy was investigated using transmission electron microscopy. Specimens with different grain sizes were obtained by severely deforming an electrochemically deposited nanocrystalline Ni-20wt.% Fe alloy using high-pressure torsion, which resulted in continuous grain growth from an average grain size of similar to 21 nm in the as-deposited material to similar to 72 nm for the highest strain applied in this study. Results show that deformation de-twinning occurs at very small grain sizes while deformation twinning takes place when the grain size is larger than similar to 45 nm. The mechanism of the observed grain size effect on twinning and de-twinning is briefly discussed.
C1 [Ni, S.; Wang, Y. B.; Liao, X. Z.] Univ Sydney, Sch Aerosp Mech & Mechatron Engn, Sydney, NSW 2006, Australia.
   [Alhajeri, S. N.] PAAET, Coll Technol Studies, Dept Mfg Engn, Shuwaikh 70654, Kuwait.
   [Li, H. Q.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA.
   [Ringer, S. P.] Univ Sydney, Australian Ctr Microscopy & Microanal, Sydney, NSW 2006, Australia.
   [Langdon, T. G.] Univ So Calif, Dept Aerosp & Mech Engn, Los Angeles, CA 90089 USA.
   [Langdon, T. G.] Univ So Calif, Dept Mat Sci, Los Angeles, CA 90089 USA.
   [Langdon, T. G.] Univ Southampton, Sch Engn Sci, Mat Res Grp, Southampton SO17 1BJ, Hants, England.
   [Zhu, Y. T.] N Carolina State Univ, Dept Mat Sci & Engn, Raleigh 27659, NC USA.
RP Ni, S (reprint author), Univ Sydney, Sch Aerosp Mech & Mechatron Engn, Sydney, NSW 2006, Australia.
EM song.ni@sydney.edu.au; yanbo.wang@sydney.edu.au;
   xiaozhou.liao@sydney.edu.au; sn.alhajeri@paaet.edu.kw; hqli@lanl.gov;
   simon.ringer@sydney.edu.au; langdon@usc.edu; ytzhu@ncsu.edu
RI Zhu, Yuntian/B-3021-2008; Ringer, Simon/E-3487-2012; Liao,
   Xiaozhou/B-3168-2009; Wang, Yanbo/B-3175-2009
OI Zhu, Yuntian/0000-0002-5961-7422; Ringer, Simon/0000-0002-1559-330X;
   Liao, Xiaozhou/0000-0001-8565-1758; 
FU Australian Microscopy & Microanalysis Research at the University of
   Sydney; Australian Research Council [DP0772880]; Los Alamos National
   Laboratory (H.Q.L.); National Science Foundation of the United States
   [DMR-0855009]; U.S. Army Research Office and Army Research Laboratory
   (Y.T.Z.); China Scholarship Council
FX The authors are grateful for scientific and technical input and support
   from the Australian Microscopy & Microanalysis Research Facility node at
   the University of Sydney. This project is supported by the Australian
   Research Council [Grant No. DP0772880 (S.N., Y.B.W., and X.Z.L.)], the
   LDRD program of Los Alamos National Laboratory (H.Q.L.), the National
   Science Foundation of the United States (Grant No.DMR-0855009, T.G.L.)
   and the U.S. Army Research Office and Army Research Laboratory (Y.T.Z.).
   S.N. appreciates support from the China Scholarship Council.
NR 30
TC 2
Z9 2
U1 1
U2 7
PU TRANS TECH PUBLICATIONS LTD
PI DURNTEN-ZURICH
PA KREUZSTRASSE 10, 8635 DURNTEN-ZURICH, SWITZERLAND
SN 0255-5476
J9 MATER SCI FORUM
PY 2011
VL 667-669
BP 181
EP +
DI 10.4028/www.scientific.net/MSF.667-669.181
PG 3
WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary
SC Science & Technology - Other Topics; Materials Science
GA BYL33
UT WOS:000299234300030
ER

PT J
AU Lambert, TN
   Chavez, CA
   Bell, NS
   Washburn, CM
   Wheeler, DR
   Brumbach, MT
AF Lambert, Timothy N.
   Chavez, Carlos A.
   Bell, Nelson S.
   Washburn, Cody M.
   Wheeler, David R.
   Brumbach, Michael T.
TI Large area mosaic films of graphene-titania: self-assembly at the
   liquid-air interface and photo-responsive behavior
SO NANOSCALE
LA English
DT Article
ID PHOTOCATALYTIC REDUCTION; ANCHORING SEMICONDUCTOR; METAL NANOPARTICLES;
   GRAPHITE OXIDE; HYBRID FILMS; NANOSHEETS
AB Photo-responsive graphene-titania composite nanofilms were formed via evaporative induced self-assembly at the air-liquid interface from the UV-photo-reduction of titania-graphene oxide colloidal solutions.
C1 [Lambert, Timothy N.; Chavez, Carlos A.] Sandia Natl Labs, Dept Mat Devices & Energy Technol, Albuquerque, NM 87185 USA.
   [Bell, Nelson S.] Sandia Natl Labs, Dept Elect & Nanostruct Mat, Albuquerque, NM 87185 USA.
   [Washburn, Cody M.] Sandia Natl Labs, Dept Organ Mat, Albuquerque, NM 87185 USA.
   [Wheeler, David R.] Sandia Natl Labs, Dept Biosensors & Nanomat, Albuquerque, NM 87185 USA.
   [Brumbach, Michael T.] Sandia Natl Labs, Dept Mat Characterizat, Albuquerque, NM 87185 USA.
RP Lambert, TN (reprint author), Sandia Natl Labs, Dept Mat Devices & Energy Technol, POB 5800,MS-0734, Albuquerque, NM 87185 USA.
EM tnlambe@sandia.gov
FU Laboratory Directed Research and Development (LDRD); National Institute
   for Nano-Engineering at Sandia National Laboratories; United States
   Department of Energy's National Nuclear Security Administration
   [DE-AC04-94AL85000]
FX This work was supported (in part) by the Laboratory Directed Research
   and Development (LDRD) program and the National Institute for
   Nano-Engineering at Sandia National Laboratories. Sandia is a
   multiprogram laboratory operated by Sandia Corporation, a Lockheed
   Martin Company, for the United States Department of Energy's National
   Nuclear Security Administration under Contract DE-AC04-94AL85000. Dr
   Ping Lu and Bonnie M. McKenzie are thanked for their technical
   assistance with electron microscopy.
NR 21
TC 22
Z9 22
U1 1
U2 23
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 2040-3364
J9 NANOSCALE
JI Nanoscale
PY 2011
VL 3
IS 1
BP 188
EP 191
DI 10.1039/c0nr00638f
PG 4
WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials
   Science, Multidisciplinary; Physics, Applied
SC Chemistry; Science & Technology - Other Topics; Materials Science;
   Physics
GA 706FY
UT WOS:000286204600016
PM 21057676
ER

PT J
AU Yang, L
   Killian, CE
   Kunz, M
   Tamura, N
   Gilbert, PUPA
AF Yang, Li
   Killian, Christopher E.
   Kunz, Martin
   Tamura, Nobumichi
   Gilbert, P. U. P. A.
TI Biomineral nanoparticles are space-filling
SO NANOSCALE
LA English
DT Article
ID AMORPHOUS CALCIUM-CARBONATE; URCHIN LARVAL SPICULE; NONCLASSICAL
   CRYSTALLIZATION; PRECURSOR PHASE; CRYSTAL-GROWTH; SUPERLATTICES;
   MESOCRYSTALS; NANOCRYSTALS; POLYELECTROLYTE; MORPHOLOGY
AB Sea urchin biominerals have been shown to form from aggregating nanoparticles of amorphous calcium carbonate (ACC), which then crystallize into macroscopic single crystals of calcite. Here we measure the surface areas of these biominerals and find them to be comparable to those of space-filling macroscopic geologic calcite crystals. These biominerals differ from synthetic mesocrystals, which are invariably porous. We propose that space-filling ACC is the structural precursor for echinoderm biominerals.
C1 [Killian, Christopher E.; Gilbert, P. U. P. A.] Univ Wisconsin, Dept Phys, Madison, WI 53706 USA.
   [Yang, Li] Univ Calif Berkeley, Lawrence Berkeley Lab, Div Earth Sci, Berkeley, CA 94720 USA.
   [Killian, Christopher E.] Univ Calif Berkeley, Dept Mol & Cell Biol, Berkeley, CA 94720 USA.
   [Kunz, Martin; Tamura, Nobumichi] Univ Calif Berkeley, Lawrence Berkeley Lab, Adv Light Source, Berkeley, CA 94720 USA.
RP Gilbert, PUPA (reprint author), Univ Wisconsin, Dept Phys, 1150 Univ Ave, Madison, WI 53706 USA.
EM pupa@physics.wisc.edu
RI YANG, LI/F-9392-2010; Kunz, Martin/K-4491-2012; Gilbert,
   Pupa/A-6299-2010
OI Kunz, Martin/0000-0001-9769-9900; Gilbert, Pupa/0000-0002-0139-2099
FU DOE [DE-AC02-05CH11231, DE-FG02-07ER15899]; NSF [CHE/DMR-0613972];
   UW-Hamel
FX We thank Benjamin Gilbert, Christopher B. Murray, and Fred H. Wilt for
   useful discussions. The diffraction data were acquired at the LBNL-ALS,
   supported by DOE under contract DE-AC02-05CH11231. This work was
   supported by DOE award DE-FG02-07ER15899, NSF award CHE/DMR-0613972, and
   UW-Hamel Award to PUPAG.
NR 57
TC 25
Z9 25
U1 0
U2 27
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 2040-3364
J9 NANOSCALE
JI Nanoscale
PY 2011
VL 3
IS 2
BP 603
EP 609
DI 10.1039/c0nr00697a
PG 7
WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials
   Science, Multidisciplinary; Physics, Applied
SC Chemistry; Science & Technology - Other Topics; Materials Science;
   Physics
GA 721OE
UT WOS:000287363500026
PM 21082124
ER

PT J
AU Li, XL
   Thompson, JD
   Zhang, YY
   Brady, CI
   Zou, GF
   Mack, NH
   Williams, D
   Duque, JG
   Jia, QX
   Doorn, SK
AF Li, Xianglong
   Thompson, Joe D.
   Zhang, Yingying
   Brady, Christina I.
   Zou, Guifu
   Mack, Nathan H.
   Williams, Darrick
   Duque, Juan G.
   Jia, Quanxi
   Doorn, Stephen K.
TI Efficient synthesis of tailored magnetic carbon nanotubes via a
   noncovalent chemical route
SO NANOSCALE
LA English
DT Article
ID NANOPARTICLE HYBRIDS; METAL; NANOCRYSTALS; FABRICATION; ATTACHMENT
AB We report here an efficient noncovalent chemical route to dense and uniform assembly of magnetic nanoparticles onto multi-walled carbon nanotubes within a single-layer configuration. While preserving the electrical conduction behavior of the nanotube network itself, the resulting carbon nanotube derivatives exhibit a distinct superparamagnetism, and can be magnetically manipulated via a quick and reversible mode.
C1 [Li, Xianglong; Zhang, Yingying; Zou, Guifu; Williams, Darrick; Jia, Quanxi; Doorn, Stephen K.] Los Alamos Natl Lab, Ctr Integrated Nanotechnol, Mat Phys & Applicat Div, Los Alamos, NM 87545 USA.
   [Brady, Christina I.; Mack, Nathan H.; Duque, Juan G.] Los Alamos Natl Lab, Div Chem, Los Alamos, NM 87545 USA.
RP Li, XL (reprint author), Los Alamos Natl Lab, Ctr Integrated Nanotechnol, Mat Phys & Applicat Div, POB 1663, Los Alamos, NM 87545 USA.
EM xianglongli@lanl.gov; skdoorn@lanl.gov
RI Zhang, Yingying/A-7260-2009; Duque, Juan/G-2657-2010; ZOU,
   GUIFU/C-8498-2011; Li, Xianglong/A-9010-2010; Jia, Q. X./C-5194-2008
OI Zhang, Yingying/0000-0002-8448-3059; Li, Xianglong/0000-0002-6200-1178; 
FU LANL-LDRD; U. S. Department of Energy [DE-AC52-06NA25396]
FX This work was supported by LANL-LDRD funding. This work was performed,
   in part, at the Center for Integrated Nanotechnologies, a U.S.
   Department of Energy, Office of Basic Energy Sciences user facility. Los
   Alamos National Laboratory, an affirmative action equal opportunity
   employer, is operated by Los Alamos National Security, LLC, for the
   National Nuclear Security Administration of the U. S. Department of
   Energy under contract DE-AC52-06NA25396.
NR 37
TC 9
Z9 9
U1 1
U2 10
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 2040-3364
J9 NANOSCALE
JI Nanoscale
PY 2011
VL 3
IS 2
BP 668
EP 673
DI 10.1039/c0nr00771d
PG 6
WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials
   Science, Multidisciplinary; Physics, Applied
SC Chemistry; Science & Technology - Other Topics; Materials Science;
   Physics
GA 721OE
UT WOS:000287363500034
PM 21116557
ER

PT J
AU Cruz-Silva, E
   Lopez-Urias, F
   Munoz-Sandoval, E
   Sumpter, BG
   Terrones, H
   Charlier, JC
   Meunier, V
   Terrones, M
AF Cruz-Silva, Eduardo
   Lopez-Urias, Florentino
   Munoz-Sandoval, Emilio
   Sumpter, Bobby G.
   Terrones, Humberto
   Charlier, Jean-Christophe
   Meunier, Vincent
   Terrones, Mauricio
TI Phosphorus and phosphorus-nitrogen doped carbon nanotubes for
   ultrasensitive and selective molecular detection
SO NANOSCALE
LA English
DT Article
ID ELECTRONIC TRANSPORT; SENSITIVITY; CHEMISTRY; SENSORS; FILMS; GAS; NO2
AB A first-principles approach is used to establish that substitutional phosphorus atoms within carbon nanotubes strongly modify the chemical properties of the surface, thus creating highly localized sites with specific affinity towards acceptor molecules. Phosphorus-nitrogen co-dopants within the tubes have a similar effect for acceptor molecules, but the P-N bond can also accept charge, resulting in affinity towards donor molecules. This molecular selectivity is illustrated in CO and NH3 adsorbed on PN-doped nanotubes, O-2 on P-doped nanotubes, and NO2 and SO2 on both P- and PN-doped nanotubes. The adsorption of different chemical species onto the doped nanotubes modifies the dopant-induced localized states, which subsequently alter the electronic conductance. Although SO2 and CO adsorptions cause minor shifts in electronic conductance, NH3, NO2, and O-2 adsorptions induce the suppression of a conductance dip. Conversely, the adsorption of NO2 on PN-doped nanotubes is accompanied with the appearance of an additional dip in conductance, correlated with a shift of the existing ones. Overall these changes in electric conductance provide an efficient way to detect selectively the presence of specific molecules. Additionally, the high oxidation potential of the P-doped nanotubes makes them good candidates for electrode materials in hydrogen fuel cells.
C1 [Cruz-Silva, Eduardo; Sumpter, Bobby G.; Terrones, Humberto; Meunier, Vincent] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA.
   [Lopez-Urias, Florentino; Munoz-Sandoval, Emilio] IPICyT, Adv Mat Dept, San Luis Potosi 78216, Mexico.
   [Terrones, Humberto; Charlier, Jean-Christophe] Catholic Univ Louvain, Inst Mat Condensee & Nanosci, B-1348 Louvain, Belgium.
   [Meunier, Vincent] Rensselaer Polytech Inst, Dept Phys Appl Phys & Astron, Troy, NY 12180 USA.
   [Terrones, Mauricio] Shinshu Univ, Res Ctr Exot Nanocarbons JST, Nagano 3808553, Japan.
RP Cruz-Silva, E (reprint author), Oak Ridge Natl Lab, POB 2008,MS6367, Oak Ridge, TN 37831 USA.
EM cruzsilvae@ornl.gov
RI Cruz-Silva, Eduardo/B-7003-2009; Meunier, Vincent/F-9391-2010; Sumpter,
   Bobby/C-9459-2013; Terrones, Mauricio/B-3829-2014; Munoz-Sandoval,
   Emilio/N-1059-2014
OI Cruz-Silva, Eduardo/0000-0003-2877-1598; Meunier,
   Vincent/0000-0002-7013-179X; Sumpter, Bobby/0000-0001-6341-0355;
   Munoz-Sandoval, Emilio/0000-0002-6095-4119
FU US Department of Energy [DEAC05-00OR22725]; Division of Scientific User
   Facilities, US Department of Energy; Division of Materials Science and
   Engineering, Basic Energy Sciences, US Department of Energy; National
   Center for Computational Sciences; F.R.S.-FNRS of Belgium; Communaute
   Francaise de Belgique; JST-Japan
FX The authors at ORNL acknowledge support from the Laboratory Directed
   Research and Development Program of ORNL and from US Department of
   Energy under contract no. DEAC05-00OR22725 with UT-Battelle, LLC at
   ORNL. Part of this work was supported by the Center for Nanophase
   Materials Sciences (CNMS), sponsored by the Division of Scientific User
   Facilities, US Department of Energy and by the Division of Materials
   Science and Engineering, Basic Energy Sciences, US Department of Energy.
   The authors acknowledge the support from the National Center for
   Computational Sciences. H.T. acknowledges support as a visiting
   professor from the Ecole Polytechnique of Louvain and from Oak Ridge
   National Laboratory. J.-C.C. acknowledges financial support from the
   F.R.S.-FNRS of Belgium. Parts of this work are directly connected to the
   Belgian Program on Interuniversity Attraction Poles (PAI6) on "Quantum
   Effects in Clusters and Nanowires," and to the ARC on "Hybrid
   metal/organic nanosystems" sponsored by the Communaute Francaise de
   Belgique. M.T. thanks JST-Japan for funding the Research Center for
   Exotic Nano-Carbons, under the Japanese regional Innovation Strategy
   Program by the Excellence.
NR 30
TC 30
Z9 31
U1 4
U2 66
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 2040-3364
EI 2040-3372
J9 NANOSCALE
JI Nanoscale
PY 2011
VL 3
IS 3
BP 1008
EP 1013
DI 10.1039/c0nr00519c
PG 6
WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials
   Science, Multidisciplinary; Physics, Applied
SC Chemistry; Science & Technology - Other Topics; Materials Science;
   Physics
GA 732VR
UT WOS:000288218300035
PM 21152534
ER

PT J
AU Shirato, N
   Strader, J
   Kumar, A
   Vincent, A
   Zhang, P
   Karakoti, A
   Nacchimuthu, P
   Cho, HJ
   Seal, S
   Kalyanaraman, R
AF Shirato, N.
   Strader, J.
   Kumar, A.
   Vincent, A.
   Zhang, P.
   Karakoti, A.
   Nacchimuthu, P.
   Cho, H. -J.
   Seal, S.
   Kalyanaraman, R.
TI Thickness dependent self limiting 1-D tin oxide nanowire arrays by
   nanosecond pulsed laser irradiation
SO NANOSCALE
LA English
DT Article
ID HYDROGEN SENSOR; ROOM-TEMPERATURE; FUSED-SILICA; THIN-FILM; SURFACE;
   NANOSENSORS; ABSORPTION; SIZE
AB Fast, sensitive and discriminating detection of hydrogen at room temperature is crucial for storage, transportation, and distribution of hydrogen as an energy source. One dimensional nanowires of SnO2 are potential candidates for improved H-2 sensor performance. The single directional conducting continuous nanowires can decrease electrical noise, and their large active surface area could improve the response and recovery time of the sensor. In this work we discuss synthesis and characterization of nanowire arrays made using nanosecond ultraviolet wavelength (266 nm) laser interference processing of ultrathin SnO2 films on SiO2 substrates. The laser energy was chosen to be above the melting point of the films. The results show that the final nanowire formation is dominated by preferential evaporation as compared to thermocapillary flow. The nanowire height (and hence wire aspect ratio) increased with increasing initial film thickness h(0) and with increasing laser energy density E-o. Furthermore, a self-limiting effect was observed where-in the wire formation ceased at a specific final remaining thickness of SnO2 that was almost independent of h(0) for a given E-o. To understand these effects, finite element modeling of the nanoscale laser heating was performed. This showed that the temperature rise under laser heating was a strong non-monotonic function of film thickness. As a result, the preferential evaporation rate varies as wire formation occurs, eventually leading to a shut-off of evaporation at a characteristic thickness. This results in the stoppage of wire formation. This combination of nanosecond pulsed laser experiments and thermal modeling shows that several unique synthesis approaches can be utilized to control the nanowire characteristics.
C1 [Shirato, N.; Kalyanaraman, R.] Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA.
   [Strader, J.; Kalyanaraman, R.] Univ Tennessee, SEERC, Knoxville, TN 37996 USA.
   [Strader, J.; Kalyanaraman, R.] Univ Tennessee, Dept Chem & Biomol Engn, Knoxville, TN 37996 USA.
   [Kumar, A.; Vincent, A.; Zhang, P.; Cho, H. -J.; Seal, S.] Univ Cent Florida, Dept Mech Mat & Aerosp Engn, Orlando, FL 32816 USA.
   [Karakoti, A.; Nacchimuthu, P.] Pacific NW Natl Lab, Environm Mol Sci Lab, Richland, WA 99352 USA.
   [Seal, S.] Univ Cent Florida, Adv Mat Proc Anal Ctr, Orlando, FL 32816 USA.
   [Seal, S.] Univ Cent Florida, Nanosci Technol Ctr, Orlando, FL 32816 USA.
RP Kalyanaraman, R (reprint author), Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA.
EM ramki@utk.edu
RI Vincent, Abhilash/C-3471-2009; Kumar, Amit/E-9483-2011
FU National Science Foundation [NSF-ECCS-0850574, NSF-ECCS-0801774];
   Department of Energy's Office of Biological and Environmental Research
   and located at Pacific Northwest National Laboratory;  [DMI-0449258]
FX The authors acknowledge support by the National Science Foundation
   through grants NSF-ECCS-0850574 and NSF-ECCS-0801774. RK also
   acknowledges support through CAREER grant DMI-0449258. NS and JS also
   acknowledge AFM measurements performed by P. Mreutesatorn. A portion of
   the research (XPS and XRD) was performed using EMSL, a national
   scientific user facility sponsored by the Department of Energy's Office
   of Biological and Environmental Research and located at Pacific
   Northwest National Laboratory.
NR 46
TC 9
Z9 9
U1 0
U2 16
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 2040-3364
EI 2040-3372
J9 NANOSCALE
JI Nanoscale
PY 2011
VL 3
IS 3
BP 1090
EP 1101
DI 10.1039/c0nr00689k
PG 12
WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials
   Science, Multidisciplinary; Physics, Applied
SC Chemistry; Science & Technology - Other Topics; Materials Science;
   Physics
GA 732VR
UT WOS:000288218300047
PM 21180769
ER

PT J
AU Wolf, SE
   Muller, L
   Barrea, R
   Kampf, CJ
   Leiterer, J
   Panne, U
   Hoffmann, T
   Emmerling, F
   Tremel, W
AF Wolf, Stephan E.
   Mueller, Lars
   Barrea, Raul
   Kampf, Christopher J.
   Leiterer, Jork
   Panne, Ulrich
   Hoffmann, Thorsten
   Emmerling, Franziska
   Tremel, Wolfgang
TI Carbonate-coordinated metal complexes precede the formation of liquid
   amorphous mineral emulsions of divalent metal carbonates
SO NANOSCALE
LA English
DT Article
ID RAY-ABSORPTION SPECTROSCOPY; ELECTROSPRAY MASS-SPECTROMETRY;
   CALCIUM-CARBONATE; PHASE SEPARATION; MOLECULAR-DYNAMICS; PARTICLE
   FORMATION; AQUEOUS-SOLUTIONS; GERM-FORMATION; CRYSTALLIZATION;
   NUCLEATION
AB During the mineralisation of metal carbonates MCO(3) (M = Ca, Sr, Ba, Mn, Cd, Pb) liquid-like amorphous intermediates emerge. These intermediates that form via a liquid/liquid phase separation behave like a classical emulsion and are stabilized electrostatically. The occurrence of these intermediates is attributed to the formation of highly hydrated networks whose stability is mainly based on weak interactions and the variability of the metal-containing pre-critical clusters. Their existence and compositional freedom are evidenced by electrospray ionization mass spectrometry (ESI-MS). Liquid intermediates in non-classical crystallisation pathways seem to be more common than assumed.
C1 [Leiterer, Jork; Panne, Ulrich; Emmerling, Franziska] BAM Fed Inst Mat Res & Testing, D-12489 Berlin, Germany.
   [Wolf, Stephan E.; Mueller, Lars; Kampf, Christopher J.; Hoffmann, Thorsten; Tremel, Wolfgang] Johannes Gutenberg Univ Mainz, Inst Anorgan Chem & Analyt Chem, D-55099 Mainz, Germany.
   [Barrea, Raul] Argonne Natl Lab, Adv Photon Source, BioCAT, Argonne, IL 60439 USA.
   [Panne, Ulrich] Humboldt Univ, Inst Chem, Berlin, Germany.
RP Emmerling, F (reprint author), BAM Fed Inst Mat Res & Testing, Richard Willstatter Str 11, D-12489 Berlin, Germany.
EM stephan.eckhard.wolf@gmail.com; franziska.emmerling@bam.de;
   tremel@uni-mainz.de
RI Wolf, Stephan/O-4714-2015; Mainz, EMZ-M/E-3619-2016; Tremel,
   Wolfgang/D-8125-2011; Hoffmann, Thorsten/A-7490-2012; Muller,
   Lars/B-2836-2012; ID, BioCAT/D-2459-2012; Panne, Ulrich/C-7136-2009;
   Kampf, Christopher/B-3430-2014; Emmerling, Franziska/G-3011-2010
OI Wolf, Stephan/0000-0002-3747-8097; Tremel, Wolfgang/0000-0002-4536-994X;
   Kampf, Christopher/0000-0002-8751-5140; Emmerling,
   Franziska/0000-0001-8528-0301
FU Deutsche Forschungsgemeinschaft [1415]; Konrad Adenauer-Stiftung; US
   Department of Energy, Basic Energy Sciences, Office of Science
   [W-31-109-ENG-38]; National Institutes of Health-supported Research
   Center [RR-08630]
FX This project was supported by the Deutsche Forschungsgemeinschaft within
   the priority program 1415: Kristalline Nichtgleichgewichtsphasen. We
   thank Simone Rolf (BAM) for technical assistance. S.E.W. thanks the
   Konrad Adenauer-Stiftung for a fellowship. We thank the BioCAT team at
   the Advanced Photon Source, especially Raul Barrea for excellent support
   during XAS experiments. Use of the Advanced Photon Source was supported
   by the US Department of Energy, Basic Energy Sciences, Office of
   Science, under contract no. W-31-109-ENG-38. BioCAT is a National
   Institutes of Health-supported Research Center RR-08630. Finally, we
   thank Holger Tam-minga from SCHOTT Instruments GmbH for his support in
   estimation of the calcium activity.
NR 62
TC 42
Z9 42
U1 3
U2 40
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 2040-3364
J9 NANOSCALE
JI Nanoscale
PY 2011
VL 3
IS 3
BP 1158
EP 1165
DI 10.1039/c0nr00761g
PG 8
WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials
   Science, Multidisciplinary; Physics, Applied
SC Chemistry; Science & Technology - Other Topics; Materials Science;
   Physics
GA 732VR
UT WOS:000288218300054
PM 21218241
ER

PT J
AU Lin, JY
   Cai, Y
   Wang, XF
   Ding, B
   Yu, JY
   Wang, MR
AF Lin, Jinyou
   Cai, Yu
   Wang, Xianfeng
   Ding, Bin
   Yu, Jianyong
   Wang, Moran
TI Fabrication of biomimetic superhydrophobic surfaces inspired by lotus
   leaf and silver ragwort leaf
SO NANOSCALE
LA English
DT Article
ID ELECTROSPUN FIBERS; POLYSTYRENE FIBERS; POROUS STRUCTURE; POLYMER
   FIBERS; FILMS; WATER; MORPHOLOGY; COMPOSITE
AB Inspired by the self-cleaning lotus leaf and silver ragwort leaf, here we demonstrate the fabrication of biomimetic superhydrophobic fibrous mats via electrospinning polystyrene (PS) solution in the presence of silica nanoparticles. The resultant electrospun fiber surfaces exhibited a fascinating structure with the combination of nano-protrusions and numerous grooves due to the rapid phase separation in electrospinning. The content of silica nanoparticles incorporated into the fibers proved to be the key factor affecting the fiber surface morphology and hydrophobicity. The PS fibrous mats containing 14.3 wt% silica nanoparticles showed a stable superhydrophobicity with a water contact angle as high as 157.2 degrees, exceeding that (147 degrees) of the silver ragwort leaf and approaching that (160 degrees) of the lotus leaf. The superhydrophobicity was explained by the hierarchical surfaces increasing the surface roughness which trapped more air under the water droplets that fell on the fibers.
C1 [Lin, Jinyou; Wang, Xianfeng; Ding, Bin] Donghua Univ, State Key Lab Modificat Chem Fibers & Polymer Mat, Shanghai 201620, Peoples R China.
   [Lin, Jinyou; Wang, Xianfeng; Ding, Bin] Donghua Univ, Res Inst, Nanomat Res Ctr, Shanghai 200051, Peoples R China.
   [Lin, Jinyou; Cai, Yu; Wang, Xianfeng; Yu, Jianyong] Donghua Univ, Coll Text, Shanghai 201620, Peoples R China.
   [Wang, Moran] Los Alamos Natl Lab, Los Alamos, NM 87545 USA.
RP Ding, B (reprint author), Donghua Univ, State Key Lab Modificat Chem Fibers & Polymer Mat, Shanghai 201620, Peoples R China.
EM binding@dhu.edu.cn
RI Wang, Moran/A-1150-2010; lin, jinyou/H-5056-2012; Wang,
   Xianfeng/I-9846-2014
FU National Natural Science Foundation of China [50803009, 10872048]; 111
   Project [111-2-04, B07024]; Shanghai Committee of Science and Technology
   [10JC1400600]; National Basic Research Program of China (973 Program)
   [2011CB606100]; Fundamental Research Funds for the Central Universities
FX This work is supported by the National Natural Science Foundation of
   China (No. 50803009 and 10872048), the "111 Project'' (No. 111-2-04 and
   B07024), the Shanghai Committee of Science and Technology (No.
   10JC1400600), the National Basic Research Program of China (973 Program,
   2011CB606100), and the Fundamental Research Funds for the Central
   Universities.
NR 37
TC 86
Z9 87
U1 16
U2 118
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 2040-3364
J9 NANOSCALE
JI Nanoscale
PY 2011
VL 3
IS 3
BP 1258
EP 1262
DI 10.1039/c0nr00812e
PG 5
WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials
   Science, Multidisciplinary; Physics, Applied
SC Chemistry; Science & Technology - Other Topics; Materials Science;
   Physics
GA 732VR
UT WOS:000288218300069
PM 21270991
ER

PT J
AU Sun, YG
AF Sun, Yugang
TI Growth of silver nanowires on GaAs wafers
SO NANOSCALE
LA English
DT Article
ID ENHANCED RAMAN-SPECTROSCOPY; GOLD NANORODS; ASPECT RATIO; SURFACES;
   NANOSTRUCTURES; NANOMATERIALS; NANOSCALE; MECHANISM; ELECTRODE; PATTERNS
AB Silver (Ag) nanowires with chemically clean surfaces have been directly grown on semi-insulating gallium arsenide (GaAs) wafers through a simple solution/solid interfacial reaction (SSIR) between the GaAs wafers themselves and aqueous solutions of silver nitrate (AgNO(3)) at room temperature. The success in synthesis of Ag nanowires mainly benefits from the low concentration of surface electrons in the semi-insulating GaAs wafers that can lead to the formation of a low-density of nuclei that facilitate their anisotropic growth into nanowires. The resulting Ag nanowires exhibit rough surfaces and reasonably good electric conductivity. These characteristics are beneficial to sensing applications based on single-nanowire surface-enhanced Raman scattering (SERS) and possible surface-adsorption-induced conductivity variation.
C1 Argonne Natl Lab, Ctr Nanoscale Mat, Argonne, IL 60439 USA.
RP Sun, YG (reprint author), Argonne Natl Lab, Ctr Nanoscale Mat, 9700 S Cass Ave, Argonne, IL 60439 USA.
EM ygsun@anl.gov
RI Sun, Yugang /A-3683-2010
OI Sun, Yugang /0000-0001-6351-6977
FU US Department of Energy, Office of Science, Office of Basic Energy
   Sciences [DE-AC02-06CH11357]; US Department of Energy
   [DE-FG02-07ER46453, DE-FG02-07ER46471]
FX The author thank Dr C.-H. Lei and Dr B. Fisher for help in TEM
   characterization and conductivity measurement, respectively. The use of
   the Center for Nanoscale Materials and the Electron Microscopy Center
   for Materials Research at Argonne National Laboratory was supported by
   the US Department of Energy, Office of Science, Office of Basic Energy
   Sciences, under Contract No. DE-AC02-06CH11357. TEM characterization was
   carried out in the Frederick Seitz Materials Research Laboratory Central
   Facilities, University of Illinois, which are partially supported by the
   US Department of Energy under Grants DE-FG02-07ER46453 and
   DE-FG02-07ER46471.
NR 48
TC 3
Z9 4
U1 0
U2 21
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 2040-3364
J9 NANOSCALE
JI Nanoscale
PY 2011
VL 3
IS 5
BP 2247
EP 2255
DI 10.1039/c1nr10153f
PG 9
WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials
   Science, Multidisciplinary; Physics, Applied
SC Chemistry; Science & Technology - Other Topics; Materials Science;
   Physics
GA 763CN
UT WOS:000290531500046
PM 21483977
ER

PT J
AU Chibli, H
   Carlini, L
   Park, S
   Dimitrijevic, NM
   Nadeau, JL
AF Chibli, Hicham
   Carlini, Lina
   Park, Soonhyang
   Dimitrijevic, Nada M.
   Nadeau, Jay L.
TI Cytotoxicity of InP/ZnS quantum dots related to reactive oxygen species
   generation
SO NANOSCALE
LA English
DT Article
ID INP; NANOPARTICLES; NANOCRYSTALS; ELECTRON; CELLS; ASSAY
AB Indium phosphide (InP) quantum dots (QDs) have emerged as a presumably less hazardous alternative to cadmium-based particles, but their cytotoxicity has not been well examined. Although their constituent elements are of very low toxicity to cells in culture, they nonetheless exhibit phototoxicity related to generation of reactive oxygen species by excited electrons and/or holes interacting with water and molecular oxygen. Using spin-trap electron paramagnetic resonance (EPR) spectroscopy and reporter assays, we find a considerable amount of superoxide and a small amount of hydroxyl radical formed under visible illumination of biocompatible InP QDs with a single ZnS shell, comparable to what is seen with CdTe. A double thickness shell reduces the reactive oxygen species concentration approximately two-fold. Survival assays in five cell lines correspondingly indicate a distinct reduction in toxicity with the double-shell InP QDs. Toxicity varies significantly across cell lines according to the efficiency of uptake, being overall significantly less than what is seen with CdTe or CdSe/ZnS. This indicates that InP QDs are a useful alternative to cadmium-containing QDs, while remaining capable of electron-transfer processes that may be undesirable or which may be exploited for photosensitization applications.
C1 [Chibli, Hicham; Carlini, Lina; Park, Soonhyang; Nadeau, Jay L.] McGill Univ, Dept Biomed Engn, Montreal, PQ H3A 2B4, Canada.
   [Dimitrijevic, Nada M.] Argonne Natl Lab, Ctr Nanoscale Mat, Argonne, IL 60439 USA.
   [Dimitrijevic, Nada M.] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA.
RP Nadeau, JL (reprint author), McGill Univ, Dept Biomed Engn, 3775 Rue Univ, Montreal, PQ H3A 2B4, Canada.
EM jay.nadeau@mcgill.ca
FU NSERC/CIHR; NSERC; US EPA [RD-83333902-0]; US Department of Energy
   [DE-AC02-06CH11357]
FX This work was supported by the NSERC/CIHR Collaborative Health Research
   Program (CHRP), the NSERC Individual Discovery Program, and the US EPA
   Award RD-83333902-0. N. D. is supported by US Department of Energy under
   Contract DE-AC02-06CH11357.
NR 36
TC 52
Z9 53
U1 5
U2 52
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 2040-3364
J9 NANOSCALE
JI Nanoscale
PY 2011
VL 3
IS 6
BP 2552
EP 2559
DI 10.1039/c1nr10131e
PG 8
WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials
   Science, Multidisciplinary; Physics, Applied
SC Chemistry; Science & Technology - Other Topics; Materials Science;
   Physics
GA 777ZI
UT WOS:000291663500026
PM 21509403
ER

PT J
AU Diaz-Fernandez, YA
   Pallavicini, P
   Pasotti, L
   Milanese, C
   Pellicer, E
   Baro, MD
   Ren, Y
   Malavasi, L
AF Diaz-Fernandez, Yuri Antonio
   Pallavicini, Piersandro
   Pasotti, Luca
   Milanese, Chiara
   Pellicer, Eva
   Baro, Maria D.
   Ren, Yang
   Malavasi, Lorenzo
TI Nanoscale phase separation in coated Ag nanoparticles
SO NANOSCALE
LA English
DT Article
ID SILVER NANOPARTICLES; ORGANIC THIOLS; MONOLAYERS; GOLD
AB In this paper we report the structural investigation of cysteine and glutathione capped Ag nanoparticles (NPs) by means of transmission electron microscopy (TEM), synchrotron X-ray diffraction (XRD) and pair distribution function (PDF) analysis. The combined use of these probes allowed us to observe the presence of two crystal structures in the coated AgNPs, i.e., the cubic and the hexagonal crystal structures of Ag. In particular, it was possible to demonstrate that the coated AgNPs are a nanoscale phase separated system where the two phases coexist within the single grain. In addition, the relative bulk amount of the fcc and hcp phases has been estimated and a possible correlation with the capping agent proposed.
C1 [Milanese, Chiara; Malavasi, Lorenzo] Univ Pavia, Dipartimento Chim, Sez Chim Fis M Rolla, INSTM,UdR Pavia, I-27100 Pavia, Italy.
   [Diaz-Fernandez, Yuri Antonio; Pallavicini, Piersandro; Pasotti, Luca] Univ Pavia, inLAB, Inorgan Nanochem Lab, Dipartimento Chim, I-27100 Pavia, Italy.
   [Milanese, Chiara; Malavasi, Lorenzo] Univ Pavia, CNR, IENI, I-27100 Pavia, Italy.
   [Pellicer, Eva; Baro, Maria D.] Univ Autonoma Barcelona, Dept Fis, Fac Ciencies, E-08193 Bellaterra, Spain.
   [Ren, Yang] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA.
RP Malavasi, L (reprint author), Univ Pavia, Dipartimento Chim, Sez Chim Fis M Rolla, INSTM,UdR Pavia, Viale Taramelli 16, I-27100 Pavia, Italy.
EM lorenzo.malavasi@unipv.it
RI Baro, Maria Dolors/A-2096-2009; Pellicer, Eva/G-2917-2014; Diaz
   Fernandez, Yuri Antonio/G-7075-2012; Malavasi, Lorenzo/P-1966-2016
OI Pallavicini, Piersandro/0000-0002-5223-0233; Malavasi,
   Lorenzo/0000-0003-4724-2376; Baro, Maria Dolors/0000-0002-8636-1063;
   Pellicer, Eva/0000-0002-8901-0998; Diaz Fernandez, Yuri
   Antonio/0000-0003-3422-8663; 
FU Regione Lombardia [SAL-45]; Fondazione Cariplo (Bandi Chiusi, "Superfici
   vetrose a azione antimicrobica basata sul rilascio modulato e
   controllato di cationi metallici'')
FX We acknowledge the APS Facility for providing beam time. We acknowledge
   financial support by Fondazione Cariplo (Bandi Chiusi 2007, "Superfici
   vetrose a azione antimicrobica basata sul rilascio modulato e
   controllato di cationi metallici'') and by Regione Lombardia (Project
   SAL-45).
NR 27
TC 4
Z9 4
U1 1
U2 9
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 2040-3364
J9 NANOSCALE
JI Nanoscale
PY 2011
VL 3
IS 10
BP 4220
EP 4225
DI 10.1039/c1nr10832h
PG 6
WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials
   Science, Multidisciplinary; Physics, Applied
SC Chemistry; Science & Technology - Other Topics; Materials Science;
   Physics
GA 829XB
UT WOS:000295618200035
PM 21879123
ER

PT J
AU Li, JT
   Zhao, W
   Huang, FQ
   Manivannan, A
   Wu, NQ
AF Li, Jiangtian
   Zhao, Wei
   Huang, Fuqiang
   Manivannan, Ayyakkannu
   Wu, Nianqiang
TI Single-crystalline Ni(OH)(2) and NiO nanoplatelet arrays as
   supercapacitor electrodes
SO NANOSCALE
LA English
DT Article
ID OPTICAL-ABSORPTION PROPERTIES; NICKEL-OXIDE NANOSTRUCTURES; ZNO NANOWIRE
   ARRAYS; HIERARCHICAL BETA-NI(OH)(2); HYDROTHERMAL SYNTHESIS;
   BUILDING-BLOCKS; ANODIC ALUMINA; HYDROUS RUO2; TEMPLATE; SURFACE
AB Vertically aligned Ni(OH)(2) and NiO single-crystalline nanoplatelet arrays were directly grown on the fluorine-doped tin oxide (FTO) substrate by a simple hydrothermal method. The effects of the hydrothermal parameters on the morphology and crystal structure of the nanoarray film were investigated. Controlling the ammonia and persulfate concentrations was the key to controlling the morphology of the nanoarray film. The experimental results showed that the single-crystalline NiO nanoplatelet array was a promising candidate for the supercapacitor electrode. It exhibited a high specific capacitance, prompt charge/discharge rate, and good stability of cycling performance. It is believed that the vertically oriented aligned single-crystalline NiO nanoplatelet array is beneficial to the charge transfer in the electrode and to the ion transport in the solution during redox reaction.
C1 [Li, Jiangtian; Zhao, Wei; Huang, Fuqiang] Chinese Acad Sci, Shanghai Inst Ceram, CAS Key Lab Energy Storage & Convers, Shanghai 200050, Peoples R China.
   [Li, Jiangtian; Wu, Nianqiang] W Virginia Univ, Dept Mech & Aerosp Engn, Morgantown, WV 26506 USA.
   [Manivannan, Ayyakkannu] US DOE, Natl Energy Technol Lab, Morgantown, WV 26507 USA.
RP Huang, FQ (reprint author), Chinese Acad Sci, Shanghai Inst Ceram, CAS Key Lab Energy Storage & Convers, Shanghai 200050, Peoples R China.
EM huangfq@mail.sic.ac.cn; nick.wu@mail.wvu.edu
RI Manivannan, Ayyakkannu/A-2227-2012; Li, Jiangtian/D-6945-2011; 赵,
   伟/D-7147-2014; Wu, Nianqiang/B-9798-2015
OI Manivannan, Ayyakkannu/0000-0003-0676-7918; Wu,
   Nianqiang/0000-0002-8888-2444
FU National 973 Program of China; NSF of China; STC of Shanghai
   [2007CB936704, 2009CB939903, 10775171, 61076062, 50902143, 10520706700,
   0952nm06500, 10JC1415800]; DOE/NETL [DE-FE0010467]
FX Financial supports from National 973 Program of China, NSF of China, and
   STC of Shanghai (2007CB936704, 2009CB939903, 10775171, 61076062,
   50902143, 10520706700, 0952nm06500, 10JC1415800) are acknowledged. N. Wu
   is grateful to the support of the DOE/NETL grant (DE-FE0010467). The
   authors also thank Mrs Meiling Ruan for the TEM measurements.
NR 39
TC 164
Z9 168
U1 35
U2 324
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 2040-3364
J9 NANOSCALE
JI Nanoscale
PY 2011
VL 3
IS 12
BP 5103
EP 5109
DI 10.1039/c1nr10802f
PG 7
WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials
   Science, Multidisciplinary; Physics, Applied
SC Chemistry; Science & Technology - Other Topics; Materials Science;
   Physics
GA 855ST
UT WOS:000297585500031
ER

PT J
AU Gerardi, C
   Buongiorno, J
   Hu, LW
   McKrell, T
AF Gerardi, Craig
   Buongiorno, Jacopo
   Hu, Lin-wen
   McKrell, Thomas
TI Infrared thermometry study of nanofluid pool boiling phenomena
SO NANOSCALE RESEARCH LETTERS
LA English
DT Article; Proceedings Paper
CT Symposiumon Nanomaterials for Sensing and EnergyHarvesting Devices
   (Micro and Nano)
CY DEC 12-15, 2010
CL Athens, GREECE
ID CRITICAL HEAT-FLUX; NANO-FLUIDS; WATER; SURFACE; WETTABILITY;
   NUCLEATION; MODEL
AB Infrared thermometry was used to obtain first-of-a-kind, time-and space-resolved data for pool boiling phenomena in water-based nanofluids with diamond and silica nanoparticles at low concentration (<0.1 vol.%). In addition to macroscopic parameters like the average heat transfer coefficient and critical heat flux [CHF] value, more fundamental parameters such as the bubble departure diameter and frequency, growth and wait times, and nucleation site density [NSD] were directly measured for a thin, resistively heated, indium-tin-oxide surface deposited onto a sapphire substrate. Consistent with other nanofluid studies, the nanoparticles caused deterioration in the nucleate boiling heat transfer (by as much as 50%) and an increase in the CHF (by as much as 100%). The bubble departure frequency and NSD were found to be lower in nanofluids compared with water for the same wall superheat. Furthermore, it was found that a porous layer of nanoparticles built up on the heater surface during nucleate boiling, which improved surface wettability compared with the water-boiled surfaces. Using the prevalent nucleate boiling models, it was possible to correlate this improved surface wettability to the experimentally observed reductions in the bubble departure frequency, NSD, and ultimately to the deterioration in the nucleate boiling heat transfer and the CHF enhancement.
C1 [Buongiorno, Jacopo; McKrell, Thomas] MIT, Dept Nucl Sci & Engn, Cambridge, MA 02139 USA.
   [Hu, Lin-wen] MIT, Nucl Reactor Lab, Cambridge, MA 02139 USA.
   [Gerardi, Craig] Argonne Natl Lab, Nucl Engn Div, Argonne, IL 60439 USA.
RP Buongiorno, J (reprint author), MIT, Dept Nucl Sci & Engn, 77 Massachusetts Ave, Cambridge, MA 02139 USA.
EM jacopo@mit.edu
FU King Abdulaziz City of Science and Technology (KACST, Saudi Arabia)
FX CG's doctoral project and purchase of the IR camera were supported by
   the King Abdulaziz City of Science and Technology (KACST, Saudi Arabia).
NR 43
TC 17
Z9 18
U1 2
U2 23
PU SPRINGER
PI NEW YORK
PA 233 SPRING ST, NEW YORK, NY 10013 USA
SN 1556-276X
J9 NANOSCALE RES LETT
JI Nanoscale Res. Lett.
PY 2011
VL 6
AR 232
DI 10.1186/1556-276X-6-232
PG 17
WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary;
   Physics, Applied
SC Science & Technology - Other Topics; Materials Science; Physics
GA 763AQ
UT WOS:000290525700100
PM 21711754
ER

PT J
AU Shen, SH
   Chen, XB
   Ren, F
   Kronawitter, CX
   Mao, SS
   Guo, LJ
AF Shen, Shaohua
   Chen, Xiaobo
   Ren, Feng
   Kronawitter, Coleman X.
   Mao, Samuel S.
   Guo, Liejin
TI Solar light-driven photocatalytic hydrogen evolution over ZnIn2S4 loaded
   with transition-metal sulfides
SO NANOSCALE RESEARCH LETTERS
LA English
DT Article; Proceedings Paper
CT Symposiumon Nanomaterials for Sensing and EnergyHarvesting Devices
   (Micro and Nano)
CY DEC 12-15, 2010
CL Athens, GREECE
ID SOLID-SOLUTION PHOTOCATALYSTS; VISIBLE-LIGHT; H-2 EVOLUTION; WATER;
   IRRADIATION; CDS; NANOSTRUCTURES; COCATALYST; GROWTH; BANDS
AB A series of Pt-loaded MS/ZnIn2S4 (MS = transition-metal sulfide: Ag2S, SnS, CoS, CuS, NiS, and MnS) photocatalysts was investigated to show various photocatalytic activities depending on different transition-metal sulfides. Thereinto, CoS, NiS, or MnS-loading lowered down the photocatalytic activity of ZnIn2S4, while Ag2S, SnS, or CuS loading enhanced the photocatalytic activity. After loading 1.0 wt.% CuS together with 1.0 wt.% Pt on ZnIn2S4, the activity for H-2 evolution was increased by up to 1.6 times, compared to the ZnIn2S4 only loaded with 1.0 wt.% Pt. Here, transition-metal sulfides such as CuS, together with Pt, acted as the dual co-catalysts for the improved photocatalytic performance. This study indicated that the application of transition-metal sulfides as effective co-catalysts opened up a new way to design and prepare high-efficiency and low-cost photocatalysts for solar-hydrogen conversion.
C1 [Shen, Shaohua; Guo, Liejin] Xi An Jiao Tong Univ, State Key Lab Multiphase Flow Power Engn, Xian 710049, Shaanxi, Peoples R China.
   [Shen, Shaohua; Chen, Xiaobo; Ren, Feng; Kronawitter, Coleman X.; Mao, Samuel S.] Univ Calif Berkeley, Lawrence Berkeley Lab, Berkeley, CA 94720 USA.
RP Mao, SS (reprint author), Xi An Jiao Tong Univ, State Key Lab Multiphase Flow Power Engn, Xian 710049, Shaanxi, Peoples R China.
EM ssmao@lbl.gov; lj-guo@mail.xjtu.edu.cn
RI Ren, Feng/F-9778-2014; Shen, Shaohua/E-9507-2011
OI Ren, Feng/0000-0002-9557-5995; 
FU National Basic Research Program of China [2009CB220000]; Natural Science
   Foundation of China [50821064, 90610022]; U.S. Department of Energy;
   China Scholarship Council; Fundamental Research Funds for the Central
   Universities [08142004, 08143019]
FX The authors acknowledge the support by the National Basic Research
   Program of China (No. 2009CB220000), Natural Science Foundation of China
   (No. 50821064 and No. 90610022), and the U.S. Department of Energy. One
   of the authors (SS) was also supported by China Scholarship Council and
   the Fundamental Research Funds for the Central Universities (No.
   08142004 and No. 08143019).
NR 34
TC 23
Z9 25
U1 14
U2 103
PU SPRINGER
PI NEW YORK
PA 233 SPRING ST, NEW YORK, NY 10013 USA
SN 1556-276X
J9 NANOSCALE RES LETT
JI Nanoscale Res. Lett.
PY 2011
VL 6
AR 290
DI 10.1186/1556-276X-6-290
PG 6
WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary;
   Physics, Applied
SC Science & Technology - Other Topics; Materials Science; Physics
GA 763AQ
UT WOS:000290525700154
PM 21711804
ER

PT J
AU Timofeeva, EV
   Yu, WH
   France, DM
   Singh, D
   Routbort, JL
AF Timofeeva, Elena V.
   Yu, Wenhua
   France, David M.
   Singh, Dileep
   Routbort, Jules L.
TI Nanofluids for heat transfer: an engineering approach
SO NANOSCALE RESEARCH LETTERS
LA English
DT Article; Proceedings Paper
CT Symposiumon Nanomaterials for Sensing and EnergyHarvesting Devices
   (Micro and Nano)
CY DEC 12-15, 2010
CL Athens, GREECE
ID LIQUID-SOLID INTERFACE; THERMAL-CONDUCTIVITY
AB An overview of systematic studies that address the complexity of nanofluid systems and advance the understanding of nanoscale contributions to viscosity, thermal conductivity, and cooling efficiency of nanofluids is presented. A nanoparticle suspension is considered as a three-phase system including the solid phase (nanoparticles), the liquid phase (fluid media), and the interfacial phase, which contributes significantly to the system properties because of its extremely high surface-to-volume ratio in nanofluids. The systems engineering approach was applied to nanofluid design resulting in a detailed assessment of various parameters in the multivariable nanofluid systems. The relative importance of nanofluid parameters for heat transfer evaluated in this article allows engineering nanofluids with desired set of properties.
C1 [Timofeeva, Elena V.; Yu, Wenhua; Routbort, Jules L.] Argonne Natl Lab, Div Energy Syst, Argonne, IL 60439 USA.
   [France, David M.] Univ Illinois, Dept Mech & Ind Engn, Chicago, IL 60607 USA.
   [Singh, Dileep] Argonne Natl Lab, Nucl Engn Div, Argonne, IL 60439 USA.
RP Timofeeva, EV (reprint author), Argonne Natl Lab, Div Energy Syst, 9700 S Cass Ave, Argonne, IL 60439 USA.
EM etimofeeva@anl.gov
RI Timofeeva, Elena/E-6391-2010; 
OI Timofeeva, Elena V./0000-0001-7839-2727
FU DOE [M68008852]; US Department of Energy Office of Science Laboratory
   [DE-AC02-06CH11357]
FX This study is funded by the DOE Industrial Technology Program
   #M68008852. Argonne National Laboratory is a US Department of Energy
   Office of Science Laboratory under contract number DE-AC02-06CH11357 by
   UChicago Argonne, LLC.
NR 37
TC 39
Z9 40
U1 1
U2 15
PU SPRINGER
PI NEW YORK
PA 233 SPRING ST, NEW YORK, NY 10013 USA
SN 1556-276X
J9 NANOSCALE RES LETT
JI Nanoscale Res. Lett.
PY 2011
VL 6
AR 182
DI 10.1186/1556-276X-6-182
PG 7
WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary;
   Physics, Applied
SC Science & Technology - Other Topics; Materials Science; Physics
GA 763AQ
UT WOS:000290525700091
PM 21711700
ER

PT J
AU Tsetseris, L
   Pantelides, ST
AF Tsetseris, Leonidas
   Pantelides, Sokrates T.
TI Defect-related hysteresis in nanotube-based nano-electromechanical
   systems
SO NANOSCALE RESEARCH LETTERS
LA English
DT Article; Proceedings Paper
CT Symposiumon Nanomaterials for Sensing and EnergyHarvesting Devices
   (Micro and Nano)
CY DEC 12-15, 2010
CL Athens, GREECE
ID MULTIWALLED CARBON NANOTUBES; ADSORPTION; MIGRATION; COMPLEXES;
   GRAPHITE; GRAPHENE; BEARING
AB The electronic properties of multi-walled carbon nanotubes (MWCNTs) depend on the positions of their walls with respect to neighboring shells. This fact can enable several applications of MWCNTs as nano-electromechanical systems (NEMS). In this article, we report the findings of a first-principles study on the stability and dynamics of point defects in double-walled carbon nanotubes (DWCNTs) and their role in the response of the host systems under inter-tube displacement. Key defect-related effects, namely, sudden energy changes and hysteresis, are identified, and their relevance to a host of MWCNT-based NEMS is highlighted. The results also demonstrate the dependence of these effects on defect clustering and chirality of DWCNT shells.
C1 [Tsetseris, Leonidas] Natl Tech Univ Athens, Dept Phys, GR-15780 Athens, Greece.
   [Tsetseris, Leonidas; Pantelides, Sokrates T.] Vanderbilt Univ, Dept Phys & Astron, Nashville, TN 37235 USA.
   [Pantelides, Sokrates T.] Vanderbilt Univ, Dept Elect Engn & Comp Sci, Nashville, TN 37235 USA.
   [Pantelides, Sokrates T.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA.
RP Tsetseris, L (reprint author), Natl Tech Univ Athens, Dept Phys, GR-15780 Athens, Greece.
EM leont@mail.ntua.gr
FU Vanderbilt University;  [HDTRA 1-10-10016]
FX The study was supported by the McMinn Endowment at Vanderbilt University
   and by Grant No HDTRA 1-10-10016. The calculations were performed at
   ORNL's Center for Computational Sciences.
NR 31
TC 4
Z9 4
U1 1
U2 11
PU SPRINGER
PI NEW YORK
PA 233 SPRING ST, NEW YORK, NY 10013 USA
SN 1556-276X
J9 NANOSCALE RES LETT
JI Nanoscale Res. Lett.
PY 2011
VL 6
AR 245
DI 10.1186/1556-276X-6-245
PG 7
WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary;
   Physics, Applied
SC Science & Technology - Other Topics; Materials Science; Physics
GA 763AQ
UT WOS:000290525700111
PM 21711767
ER

PT S
AU Akkoyunlu, A
   Koc, R
   Mawdsley, J
   Carter, D
AF Akkoyunlu, A.
   Koc, R.
   Mawdsley, J.
   Carter, D.
BE Mathur, S
   Ray, SS
   Widjaja, S
   Singh, D
TI SYNTHESIS OF SUBMICRON-SIZE CaB6 POWDERS USING VARIOUS BORON SOURCES
SO NANOSTRUCTURED MATERIALS AND NANOTECHNOLOGY V
SE Ceramic Engineering and Science Proceedings
LA English
DT Proceedings Paper
CT 35th International Conference and Exposition on Advanced Ceramics and
   Composites
CY JAN 23-28, 2011
CL Daytona Beach, FL
SP Amer Ceram Soc, Engn Ceram Div, Amer Ceram Soc, Nucl & Environm Technol Div, Amer Ceram Soc
AB This paper deals with the synthesis of submicron calcium hexaboride (CaB6) powders from different mixing methods. This research makes use of various boron sources to compare the mixing techniques and properties of final products. X-ray diffraction (XRD), transmission electron microscopy (TEM), and (BET) were utilized to investigate the properties of resulting CaB6 powders. XRD and TEM data for partially coated precursors containing B4C and CaCO3 demonstrate the superiority of the partial coating in the formation of CaB6. These precursors produced about 150 nm size CaB6 particles at 1550 degrees C for 4 hrs in flowing argon.
C1 [Akkoyunlu, A.; Koc, R.] Southern Illinois Univ, Dept Mech Engn & Energy Proc, Carbondale, IL 62901 USA.
   [Mawdsley, J.; Carter, D.] Argonne Natl Lab, Argonne, IL 60439 USA.
RP Akkoyunlu, A (reprint author), Southern Illinois Univ, Dept Mech Engn & Energy Proc, Carbondale, IL 62901 USA.
FU U.S. Department of Energy through Argonne National Laboratory
   [DE-AC0206CH11357]
FX This Research has been sponsored by the U.S. Department of Energy
   through Argonne National Laboratory Contract No: DE-AC0206CH11357.
NR 7
TC 0
Z9 0
U1 0
U2 2
PU AMER CERAMIC SOC
PI WESTERVILLE
PA 735 CERAMIC PLACE, WESTERVILLE, OH 43081-8720 USA
SN 0196-6219
BN 978-1-118-05992-0; 978-1-118-09536-2
J9 CERAM ENG SCI PROC
PY 2011
VL 32
IS 7
BP 127
EP 135
PG 9
WC Nanoscience & Nanotechnology; Materials Science, Ceramics
SC Science & Technology - Other Topics; Materials Science
GA BDT32
UT WOS:000314769300013
ER

PT S
AU Siddiqui, N
   Koc, R
   Mawdsley, J
   Carter, D
AF Siddiqui, Naved
   Koc, Rasit
   Mawdsley, Jennifer
   Carter, David
BE Mathur, S
   Ray, SS
   Widjaja, S
   Singh, D
TI SYNTHESIS OF SUBMICRON/NANO SIZED CaB6 FROM CARBON COATED PRECURSORS
SO NANOSTRUCTURED MATERIALS AND NANOTECHNOLOGY V
SE Ceramic Engineering and Science Proceedings
LA English
DT Proceedings Paper
CT 35th International Conference and Exposition on Advanced Ceramics and
   Composites
CY JAN 23-28, 2011
CL Daytona Beach, FL
SP Amer Ceram Soc, Engn Ceram Div, Amer Ceram Soc, Nucl & Environm Technol Div, Amer Ceram Soc
ID HIGH-TEMPERATURE; FUEL-CELLS; POWDERS; OXIDATION
AB Calcium Hexaboride has been successfully synthesized at the laboratory scale using carbon coated precursors. Carbon coating is performed via pyrolysis of propylene at 550 degrees C in a coating reactor on precursors. Various sets of precursors have been prepared where the starting materials include Calcium Carbonate, two different sources of Boron, and Carbon-black. An effort has been made to study the effects of various amounts of coatings on different combinations of starting materials to form the precursor material, and characterize the CaB6 formed following the carbothermal reduction of these carbon coated powders under continuous argon flow at a maximum temperature of 1600 degrees C with a holding time of 4 hours. XRD analysis shows that single phase CaB6 can be successfully formed using carbon coated precursors while employing either boron source. TEM imaging and BET surface area measurements indicate that carbon coated precursors provides CaB6 powders with fine particles and uniform morphology. The results and discussion provide emphasis on approaches for preparing carbon coated precursors depending on the boron source.
C1 [Siddiqui, Naved; Koc, Rasit] Southern Illinois Univ, Mech Engn & Energy Proc, Carbondale, IL 62901 USA.
   [Siddiqui, Naved] Auburn Univ, Mat Engn, Auburn, AL 36849 USA.
   [Mawdsley, Jennifer; Carter, David] Argonne Natl Labs, Argonne, IL 60439 USA.
RP Koc, R (reprint author), Southern Illinois Univ, Mech Engn & Energy Proc, Carbondale, IL 62901 USA.
EM kocr@siu.edu
FU U.S. Department of Energy through Argonne National Laboratory
   [DE-AC0206CH11357]
FX This research has been performed at Southern Illinois University at
   Carbondale, sponsored by the U.S. Department of Energy through Argonne
   National Laboratory under contract number: DE-AC0206CH11357. The
   researchers are thankful for the support.
NR 11
TC 1
Z9 1
U1 0
U2 2
PU AMER CERAMIC SOC
PI WESTERVILLE
PA 735 CERAMIC PLACE, WESTERVILLE, OH 43081-8720 USA
SN 0196-6219
BN 978-1-118-05992-0; 978-1-118-09536-2
J9 CERAM ENG SCI PROC
PY 2011
VL 32
IS 7
BP 137
EP 149
PG 13
WC Nanoscience & Nanotechnology; Materials Science, Ceramics
SC Science & Technology - Other Topics; Materials Science
GA BDT32
UT WOS:000314769300014
ER

PT S
AU Duddukuri, R
   Koc, R
   Mawdsley, J
   Carter, D
AF Duddukuri, R.
   Koc, R.
   Mawdsley, J.
   Carter, D.
BE Mathur, S
   Ray, SS
   Widjaja, S
   Singh, D
TI SYNTHESIS OF NANO-SIZE TIB2 POWDERS USING CARBON COATED PRECURSORS
SO NANOSTRUCTURED MATERIALS AND NANOTECHNOLOGY V
SE Ceramic Engineering and Science Proceedings
LA English
DT Proceedings Paper
CT 35th International Conference and Exposition on Advanced Ceramics and
   Composites
CY JAN 23-28, 2011
CL Daytona Beach, FL
SP Amer Ceram Soc, Engn Ceram Div, Amer Ceram Soc, Nucl & Environm Technol Div, Amer Ceram Soc
AB This research deals with the synthesis and characterization of titanium diboride (TiB2) from novel carbon coated precursors. This work provides information on using different boron sources and their effect on the resulting powders of TiB2. The process has two steps in which the oxide powders were first coated with carbon by cracking of a hydrocarbon gas, propylene (C3H6) and then, mixed with boron carbide and boric acid powders in a stoichiometric ratio. These precursors were treated at temperatures in the range of 1200-1400 degrees C for 2 h in flowing Argon atmosphere to synthesize TiB2. The process utilizes a carbothermic reduction reaction of novel carbon coated precursor that has potential of producing high-quality powders (sub-micrometer and high purity). Single phase TiB2 powders produced, were compared with commercially available titanium diboride using X-ray diffraction and Transmission electron microscopy obtained from boron carbide and boric acid containing carbon coated precursor.
C1 [Duddukuri, R.; Koc, R.] Southern Illinois Univ, Mech Engn & Energy Proc Dept, Carbondale, IL 62901 USA.
   [Mawdsley, J.; Carter, D.] Argonne Natl Lab, Argonne, IL 60439 USA.
RP Duddukuri, R (reprint author), Southern Illinois Univ, Mech Engn & Energy Proc Dept, Carbondale, IL 62901 USA.
FU U.S. Department of Energy through Argonne National Laboratory
   [DE-AC0206CH11357]
FX This Research performed at Southern Illinois University at Carbondale,
   sponsored by the U.S. Department of Energy through Argonne National
   Laboratory Contract No: DE-AC0206CH11357.
NR 5
TC 0
Z9 0
U1 0
U2 2
PU AMER CERAMIC SOC
PI WESTERVILLE
PA 735 CERAMIC PLACE, WESTERVILLE, OH 43081-8720 USA
SN 0196-6219
BN 978-1-118-05992-0; 978-1-118-09536-2
J9 CERAM ENG SCI PROC
PY 2011
VL 32
IS 7
BP 165
EP 175
PG 11
WC Nanoscience & Nanotechnology; Materials Science, Ceramics
SC Science & Technology - Other Topics; Materials Science
GA BDT32
UT WOS:000314769300017
ER

PT B
AU Chen, YA
   Lee, YD
   Vedala, H
   Allen, BL
   Star, A
AF Chen, Yanan
   Lee, Yang Doo
   Vedala, Harindra
   Allen, Brett L.
   Star, Alexander
BE Laudon, M
   Romanowicz, B
TI Carbon Nanotube/Green Tea Composite for the Electronic
SO NANOTECHNOLOGY 2011: BIO SENSORS, INSTRUMENTS, MEDICAL, ENVIRONMENT AND
   ENERGY, NSTI-NANOTECH 2011, VOL 3
LA English
DT Proceedings Paper
CT NSTI Nanotechnology Conference and Expo
CY JUN 13-16, 2011
CL Boston, MA
SP Clean Technol & Sustainable Ind Org, European Patent Off, Greenberg Traurig, Innovat & Mat Sci Inst, Jackson Walker LLP, Linde Nanomaterials, Lockheed Martin, Nano Sci & Technol Inst, Nano Tech Japan, NanoEurope Fair & Conf, Nanpolis Suzhou, Suzhou Nanotech Co Ltd, Natl Inst Standards & Technol, Ctr Nanoscale Sci & Technol, Fraunhofer, Res Germany, TechConnect, Technol Innovat Program, Canadian Trade Commiss Serv, Italian Trade Commiss
DE single-walled carbon nanotubes; antioxidant; resistivity sensors; ROS;
   hydrogen peroxide
ID HYDROGEN-PEROXIDE; SENSITIVITY; TRANSISTORS
AB Single-walled carbon nanotubes (SWNTs) and their composites are ideal candidates for chemical and biological sensing application, due to their unique electronic, chemical and physical properties. Green tea, or more specifically its main antioxidant component, epigallocatechin gallate (EGCG), has been found to disperse SWNTs in water and form SWNT/green tea (SWNT/EGCG) composite. With the presence of EGCG, this SWNT composite should have strong antioxidant properties and thus respond to reactive oxygen species (ROS). Here we report the fabrication and characterization of a SWNT/Green Tea (SWNT/EGCG) sensing system for the detection of H2O2 in solution phase. By liquid-gating field-effect (FET) transistor measurements and conductance measurements, it was observed that the conductance of SWNT/EGCG composite thin film increased with increase in H2O2 concentrations. These findings suggest that SWNT/Green Tea composite has a great potential for developing simple resistivity-based nanoscale sensors for the electronic detection of ROS.
C1 [Chen, Yanan] Univ Pittsburgh, Dept Chem, Pittsburgh, PA 15260 USA.
   Natl Energy Technol Lab, Pittsburgh, PA 15260 USA.
RP Chen, YA (reprint author), Univ Pittsburgh, Dept Chem, Pittsburgh, PA 15260 USA.
EM astar@pitt.edu
FU NIEHS [R01ES019304]; Korea Research Foundation - Korean Government
   (MOEHRD) [KRF-2007-357-D00051]
FX The project described was supported by NIEHS R01ES019304. Y. D. L.
   acknowledges support of the Korea Research Foundation Grant
   (KRF-2007-357-D00051) funded by the Korean Government (MOEHRD). We thank
   the Department of Materials Science and Engineering at the University of
   Pittsburgh for access to the SEM and TEM instrumentation.
NR 15
TC 1
Z9 1
U1 0
U2 0
PU CRC PRESS-TAYLOR & FRANCIS GROUP
PI BOCA RATON
PA 6000 BROKEN SOUND PARKWAY NW, STE 300, BOCA RATON, FL 33487-2742 USA
BN 978-1-4398-7138-6
PY 2011
BP 52
EP 55
PG 4
WC Energy & Fuels; Engineering, Environmental; Nanoscience &
   Nanotechnology; Medicine, Research & Experimental; Materials Science,
   Biomaterials
SC Energy & Fuels; Engineering; Science & Technology - Other Topics;
   Research & Experimental Medicine; Materials Science
GA BG9XC
UT WOS:000394061000015
ER

PT B
AU Chibli, H
   Carlini, L
   Park, S
   Dimitrijevic, N
   Nadeau, JL
AF Chibli, H.
   Carlini, L.
   Park, S.
   Dimitrijevic, N.
   Nadeau, Jay L.
BE Laudon, M
   Romanowicz, B
TI Indium Phosphide : Cadmium Free Quantum Dots for Cancer Imaging and
   Therapy
SO NANOTECHNOLOGY 2011: BIO SENSORS, INSTRUMENTS, MEDICAL, ENVIRONMENT AND
   ENERGY, NSTI-NANOTECH 2011, VOL 3
LA English
DT Proceedings Paper
CT NSTI Nanotechnology Conference and Expo
CY JUN 13-16, 2011
CL Boston, MA
SP Clean Technol & Sustainable Ind Org, European Patent Off, Greenberg Traurig, Innovat & Mat Sci Inst, Jackson Walker LLP, Linde Nanomaterials, Lockheed Martin, Nano Sci & Technol Inst, Nano Tech Japan, NanoEurope Fair & Conf, Nanpolis Suzhou, Suzhou Nanotech Co Ltd, Natl Inst Standards & Technol, Ctr Nanoscale Sci & Technol, Fraunhofer, Res Germany, TechConnect, Technol Innovat Program, Canadian Trade Commiss Serv, Italian Trade Commiss
DE quantum dots; InP/ZnS; toxicity; reactive oxygen species; electron
   paramagnetic resonance; imaging
ID SPECTROSCOPY
AB Fluorescent semiconductor nanoparticles, or quantum dots (QDs), have attracted a lot of attention over the past decade due to their unique optical and chemical properties. Indium phosphide (InP) QDs have emerged as a replacement for the widely used cadmium based QDs but their cytotoxity has not been well examined. Several questions vis-a-vis the InP QDs need to be addressed. Are they less toxic than CdSe/ZnS or CdTe? Are they as photoluminescent? Could they be used for imaging and photdynamic therapy (PDT)? Spin-trap electron paramagnetic resonance (EPR) spectroscopy and sulforhodamine B (SRB) viability assay indicates very low cytotoxicity in all cell lines tested, with toxicity proportional to ROS generation. Confocal microscopy showed none specific uptake of InP/ZnS concentrated in the perinuclear region. These data indicate that InP QDs are a viable alternative to cadmium-containing particles for biological applications.
C1 [Chibli, H.; Carlini, L.; Park, S.; Nadeau, Jay L.] McGill Univ, Dept Biomed Engn, 3775 Rue Univ, Montreal, PQ H3A 2B4, Canada.
   [Dimitrijevic, N.] Argonne Natl Lab, Ctr Nanoscale Mat, Argonne, IL 60439 USA.
   [Dimitrijevic, N.] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA.
RP Chibli, H (reprint author), McGill Univ, Dept Biomed Engn, 3775 Rue Univ, Montreal, PQ H3A 2B4, Canada.
EM hicham.chibli@mail.mcgill.ca; jay.nadeau@mcgill.ca
NR 15
TC 0
Z9 0
U1 0
U2 0
PU CRC PRESS-TAYLOR & FRANCIS GROUP
PI BOCA RATON
PA 6000 BROKEN SOUND PARKWAY NW, STE 300, BOCA RATON, FL 33487-2742 USA
BN 978-1-4398-7138-6
PY 2011
BP 133
EP 136
PG 4
WC Energy & Fuels; Engineering, Environmental; Nanoscience &
   Nanotechnology; Medicine, Research & Experimental; Materials Science,
   Biomaterials
SC Energy & Fuels; Engineering; Science & Technology - Other Topics;
   Research & Experimental Medicine; Materials Science
GA BG9XC
UT WOS:000394061000036
ER

PT B
AU Kallemov, B
   Miller, GH
   Mitran, S
   Trebotich, D
AF Kallemov, B.
   Miller, G. H.
   Mitran, S.
   Trebotich, D.
BE Laudon, M
   Romanowicz, B
TI Multiscale Rheology: New Results for the Kinetic Scale
SO NANOTECHNOLOGY 2011: ELECTRONICS, DEVICES, FABRICATION, MEMS, FLUIDICS
   AND COMPUTATIONAL, NSTI-NANOTECH 2011, VOL 2
LA English
DT Proceedings Paper
CT NSTI Nanotechnology Conference and Expo
CY JUN 13-16, 2011
CL Boston, MA
SP Clean Technol & Sustainable Ind Org, European Patent Off, Greenberg Traurig, Innovat & Mat Sci Inst, Jackson Walker LLP, Linde Nanomaterials, Lockheed Martin, Nano Sci & Technol Inst, Nano Tech Japan, NanoEurope Fair & Conf, Nanpolis Suzhou, Suzhou Nanotech Co Ltd, Natl Inst Standards & Technol, Ctr Nanoscale Sci & Technol, Fraunhofer, Res Germany, TechConnect, Technol Innovat Program, Canadian Trade Commiss Serv, Italian Trade Commiss
DE viscoelasticity; complex fluids; multiscale; microfluidics
ID HOLONOMIC CONSTRAINTS; LANGEVIN-EQUATIONS; POLYMER-CHAIN
AB We present several new results on the kinetic, i.e., mesoscale, level of a continuum-kinetic-microscopic approach to multiscale modeling of complex fluids. We choose the microscopic level as Kramers' bead-rod model for polymers, which we describe as a system of stochastic differential equations with an implicit constraint formulation. The associated Fokker-Planck equation is then derived, and adiabatic elimination removes the fast momentum coordinates. Approached in this way, a comparatively simple result is obtained consisting of drift but no diffusion terms. We demonstrate computation of viscoelastic stress divergence using this multiscale approach.
C1 [Kallemov, B.; Miller, G. H.] Univ Calif Davis, Davis, CA 95616 USA.
   [Mitran, S.] Univ N Carolina, Chappel Hill, NC USA.
   [Trebotich, D.] Lawrence Berkeley Natl Lab, Berkeley, CA USA.
RP Kallemov, B (reprint author), Univ Calif Davis, Davis, CA 95616 USA.
EM bkkallemov@ucdavis.edu; grgmiller@ucdavis.edu; mitran@unc.edu;
   treb@lbl.gov
FU Bolashak scholarship of the President of the Republic of Kazakhastan;
   U.S. Department of Energy Office of Advanced Scientific Computing
   Research [DE-SC0001981, A10-0486-001, DE-AC02-05-CH11231]
FX B. Kallemov was supported by the Bolashak scholarship of the President
   of the Republic of Kazakhastan. G.H. Miller, S. Mitran, and D. Trebotich
   were supported by the U.S. Department of Energy Office of Advanced
   Scientific Computing Research under grants DE-SC0001981 and
   A10-0486-001, and contract DE-AC02-05-CH11231, respectively.
NR 11
TC 0
Z9 0
U1 0
U2 0
PU CRC PRESS-TAYLOR & FRANCIS GROUP
PI BOCA RATON
PA 6000 BROKEN SOUND PARKWAY NW, STE 300, BOCA RATON, FL 33487-2742 USA
BN 978-1-4398-7139-3
PY 2011
BP 575
EP 578
PG 4
WC Engineering, Electrical & Electronic; Nanoscience & Nanotechnology;
   Physics, Applied
SC Engineering; Science & Technology - Other Topics; Physics
GA BG9XB
UT WOS:000394060800147
ER

PT S
AU Brinker, CJ
   Ginger, D
AF Brinker, C. Jeffrey
   Ginger, David
BA Roco, MC
   Mirkin, CA
   Hersam, MC
BF Roco, MC
   Mirkin, CA
   Hersam, MC
TI Nanotechnology for Sustainability: Energy Conversion, Storage, and
   Conservation
SO NANOTECHNOLOGY RESEARCH DIRECTIONS FOR SOCIETAL NEEDS IN 2020:
   RETROSPECTIVE AND OUTLOOK
SE Science Policy Reports
LA English
DT Article; Book Chapter
DE Photovoltaics; Solar cells; Batteries; Capacitors; Solid state lighting;
   Thermoelectric; Hydrogen storage; Thermal insulation; Lightning, Green
   building; International perspective
ID HETEROJUNCTION SOLAR-CELLS; POLYMER PHOTOVOLTAIC CELLS;
   THERMAL-CONDUCTIVITY; THERMOELECTRIC-MATERIALS; CARBON NANOTUBES;
   LIQUID-CRYSTAL; SEMICONDUCTOR NANOCRYSTALS; RADIATION-DAMAGE;
   ROOM-TEMPERATURE; PORE STRUCTURE
C1 [Brinker, C. Jeffrey] Univ New Mexico, Dept Chem & Nucl Engn, Albuquerque, NM 87131 USA.
   [Brinker, C. Jeffrey] Sandia Natl Labs, Dept 1002, Albuquerque, NM 87131 USA.
   [Ginger, David] Univ Washington, Dept Chem, Seattle, WA 98195 USA.
RP Brinker, CJ (reprint author), Univ New Mexico, Dept Chem & Nucl Engn, 1001 Univ Blvd SE, Albuquerque, NM 87131 USA.
EM jbrinker@unm.edu
RI Mirkin, Chad/E-3911-2010; Zhou, David/N-5367-2015
NR 82
TC 0
Z9 0
U1 0
U2 0
PU SPRINGER
PI DORDRECHT
PA PO BOX 17, 3300 AA DORDRECHT, NETHERLANDS
SN 2213-1965
BN 978-94-007-1167-9
J9 SCI POL REP
PY 2011
VL 1
BP 261
EP 303
DI 10.1007/978-94-007-1168-6_7
D2 10.1007/978-94-007-1168-6
PG 43
WC Nanoscience & Nanotechnology; Social Sciences, Biomedical
SC Science & Technology - Other Topics; Biomedical Social Sciences
GA BVZ51
UT WOS:000293209300007
ER

PT J
AU Park, JM
   Leung, W
   Constant, K
   Chaudhary, S
   Kim, TG
   Ho, KM
AF Park, Joong-Mok
   Leung, Wai
   Constant, Kristen
   Chaudhary, Sumit
   Kim, Tae-Geun
   Ho, Kai-Ming
BE Hashim, A
TI Laser Interference Lithography for Fabricating Nanowires and Nanoribbons
SO NANOWIRES - IMPLEMENTATIONS AND APPLICATIONS
LA English
DT Article; Book Chapter
ID ARRAYS; FILMS
C1 [Park, Joong-Mok; Leung, Wai; Constant, Kristen; Chaudhary, Sumit; Ho, Kai-Ming] Ames Lab, Ames, IA 50011 USA.
   [Park, Joong-Mok; Leung, Wai; Constant, Kristen; Chaudhary, Sumit; Ho, Kai-Ming] Iowa State Univ, Ames, IA USA.
   [Kim, Tae-Geun] Korea Univ, Seoul, South Korea.
RP Park, JM (reprint author), Ames Lab, Ames, IA 50011 USA.
NR 27
TC 0
Z9 0
U1 0
U2 0
PU INTECH EUROPE
PI RIJEKA
PA JANEZA TRDINE9, RIJEKA, 51000, CROATIA
BN 978-953-307-318-7
PY 2011
BP 471
EP 484
D2 10.5772/1025
PG 14
WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary;
   Physics, Condensed Matter
SC Science & Technology - Other Topics; Materials Science; Physics
GA BG0YD
UT WOS:000386575300022
ER

PT J
AU Kondo, T
   Hamaya, Y
   Palczewski, AD
   Takeuchi, T
   Wen, JS
   Xu, ZJ
   Gu, GD
   Schmalian, J
   Kaminski, A
AF Kondo, Takeshi
   Hamaya, Yoichiro
   Palczewski, Ari D.
   Takeuchi, Tsunehiro
   Wen, J. S.
   Xu, Z. J.
   Gu, Genda
   Schmalian, Joerg
   Kaminski, Adam
TI Disentangling Cooper-pair formation above the transition temperature
   from the pseudogap state in the cuprates
SO NATURE PHYSICS
LA English
DT Article
ID T-C SUPERCONDUCTORS; UNDERDOPED BI2SR2CACU2O8+DELTA; FLUCTUATIONS;
   DYNAMICS; DENSITY; GAPS
AB The discovery of the pseudogap in the cuprates(1-3) created significant excitement as it was believed to be a signature of pairing(4), in some cases above room temperature. Indeed, a number of experiments detected phase-fluctuating superconductivity above the transition temperature T(c) (refs 5-9). However, several recent experiments reported that the pseudogap and superconducting state are characterized by different energy scales(10-14), and probably compete with each other(15,16), leaving open the question of whether the pseudogap is caused by pair formation. Here we report the discovery of a spectroscopic signature of pair formation and demonstrate that in a region commonly referred to as the pseudogap, two distinct states coexist: one that is due to pair formation and persists to an intermediate temperature T(pair) < T* and a second-the 'proper' pseudogap-characterized by the loss of spectral weight and anomalies in transport properties that extends up to T*. T(pair) has a value around 120-150 K even for materials with very different T(c) values and it probably sets a limit on the highest attainable T(c) in the cuprates.
C1 [Kondo, Takeshi; Palczewski, Ari D.; Schmalian, Joerg; Kaminski, Adam] Iowa State Univ, Ames Lab, Ames, IA 50011 USA.
   [Kondo, Takeshi; Palczewski, Ari D.; Schmalian, Joerg; Kaminski, Adam] Iowa State Univ, Dept Phys & Astron, Ames, IA 50011 USA.
   [Hamaya, Yoichiro; Takeuchi, Tsunehiro] Nagoya Univ, Dept Crystalline Mat Sci, Nagoya, Aichi 4648603, Japan.
   [Takeuchi, Tsunehiro] Nagoya Univ, EcoTopia Sci Inst, Nagoya, Aichi 4648603, Japan.
   [Wen, J. S.; Xu, Z. J.; Gu, Genda] Brookhaven Natl Lab, Condensed Matter Phys & Mat Sci Dept, Upton, NY 11973 USA.
RP Kondo, T (reprint author), Iowa State Univ, Ames Lab, Ames, IA 50011 USA.
EM kondo@ameslab.gov; kaminski@ameslab.gov
RI Schmalian, Joerg/H-2313-2011; Wen, Jinsheng/F-4209-2010; xu,
   zhijun/A-3264-2013; Kondo, Takeshi/H-2680-2016
OI Wen, Jinsheng/0000-0001-5864-1466; xu, zhijun/0000-0001-7486-2015; 
FU Basic Energy Sciences, US DOE; US DOE [W-7405-ENG-82, DE AC02
   98CH10886]; US DOE, Office of Science
FX We thank A. Millis, C. Varma and M. Norman for useful discussions. This
   work was supported by Basic Energy Sciences, US DOE. The Ames Laboratory
   is operated for the US DOE by Iowa State University under Contract No.
   W-7405-ENG-82. Work at Brookhaven is supported by the US DOE under
   Contract No. DE AC02 98CH10886. J.S.W. and Z.J.X. are supported by the
   Center for Emergent Superconductivity, an Energy Frontier Research
   Center funded by the US DOE, Office of Science.
NR 30
TC 75
Z9 75
U1 4
U2 48
PU NATURE PUBLISHING GROUP
PI LONDON
PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND
SN 1745-2473
J9 NAT PHYS
JI Nat. Phys.
PD JAN
PY 2011
VL 7
IS 1
BP 21
EP 25
DI 10.1038/NPHYS1851
PG 5
WC Physics, Multidisciplinary
SC Physics
GA 697GL
UT WOS:000285501100010
ER

PT J
AU Wray, LA
   Xu, SY
   Xia, YQ
   Hsieh, D
   Fedorov, AV
   Hor, YS
   Cava, RJ
   Bansil, A
   Lin, H
   Hasan, MZ
AF Wray, L. Andrew
   Xu, Su-Yang
   Xia, Yuqi
   Hsieh, David
   Fedorov, Alexei V.
   Hor, Yew San
   Cava, Robert J.
   Bansil, Arun
   Lin, Hsin
   Hasan, M. Zahid
TI A topological insulator surface under strong Coulomb, magnetic and
   disorder perturbations
SO NATURE PHYSICS
LA English
DT Article
AB Topological insulators embody a state of bulk matter characterized by spin-momentum-locked surface states that span the bulk bandgap(1-7). This highly unusual surface spin environment provides a rich ground for uncovering new phenomena(4-24). Understanding the response of a topological surface to strong Coulomb perturbations represents a frontier in discovering the interacting and emergent many-body physics of topological surfaces. Here we present the first controlled study of topological insulator surfaces under Coulomb and magnetic perturbations. We have used time-resolved deposition of iron, with a large Coulomb charge and significant magnetic moment, to systematically modify the topological spin structure of the Bi2Se3 surface. We observe that such perturbation leads to the creation of odd multiples of Dirac fermions and that magnetic interactions break time-reversal symmetry in the presence of band hybridizations. We present a theoretical model to account for the observed electron dynamics of the topological surface. Taken collectively, these results are a critical guide in controlling electron mobility and quantum behaviour of topological surfaces, not only for device applications but also in setting the stage for creating exotic particles such as axions or imaging monopoles on the surface.
C1 [Wray, L. Andrew; Xu, Su-Yang; Xia, Yuqi; Hsieh, David; Hasan, M. Zahid] Princeton Univ, Joseph Henry Labs, Dept Phys, Princeton, NJ 08544 USA.
   [Wray, L. Andrew; Hasan, M. Zahid] Princeton Univ, Princeton Ctr Complex Mat, Princeton, NJ 08544 USA.
   [Wray, L. Andrew; Fedorov, Alexei V.] Lawrence Berkeley Lab, Adv Light Source, Berkeley, CA 94305 USA.
   [Hor, Yew San; Cava, Robert J.] Princeton Univ, Dept Chem, Princeton, NJ 08544 USA.
   [Bansil, Arun; Lin, Hsin] Northeastern Univ, Dept Phys, Boston, MA 02115 USA.
   [Hasan, M. Zahid] Princeton Univ, Princeton Inst Sci & Technol Mat, Princeton, NJ 08544 USA.
RP Hasan, MZ (reprint author), Princeton Univ, Joseph Henry Labs, Dept Phys, Princeton, NJ 08544 USA.
EM mzhasan@Princeton.edu
RI HASAN, M. Zahid/D-8237-2012; Lin, Hsin/F-9568-2012
OI Lin, Hsin/0000-0002-4688-2315
FU Basic Energy Sciences of the US DOE [DE-FG-02-05ER46200, AC03-76SF00098,
   DE-FG02-07ER46352]; NSF [DMR-0819860, DMR-1006492]
FX We acknowledge discussions with R. R. Biswas and D. Haldane. The
   synchrotron X-ray-based measurements and theoretical computations are
   supported by the Basic Energy Sciences of the US DOE
   (DE-FG-02-05ER46200, AC03-76SF00098 and DE-FG02-07ER46352). Materials
   growth and characterization are supported by NSF/DMR-0819860 and
   NSF-DMR-1006492. M.Z.H. acknowledges extra support from the A. P. Sloan
   Foundation.
NR 30
TC 243
Z9 250
U1 18
U2 125
PU NATURE PUBLISHING GROUP
PI LONDON
PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND
SN 1745-2473
J9 NAT PHYS
JI Nat. Phys.
PD JAN
PY 2011
VL 7
IS 1
BP 32
EP 37
DI 10.1038/NPHYS1838
PG 6
WC Physics, Multidisciplinary
SC Physics
GA 697GL
UT WOS:000285501100012
ER

PT J
AU Brar, VW
   Decker, R
   Solowan, HM
   Wang, Y
   Maserati, L
   Chan, KT
   Lee, H
   Girit, CO
   Zettl, A
   Louie, SG
   Cohen, ML
   Crommie, MF
AF Brar, Victor W.
   Decker, Regis
   Solowan, Hans-Michael
   Wang, Yang
   Maserati, Lorenzo
   Chan, Kevin T.
   Lee, Hoonkyung
   Girit, Caglar O.
   Zettl, Alex
   Louie, Steven G.
   Cohen, Marvin L.
   Crommie, Michael F.
TI Gate-controlled ionization and screening of cobalt adatoms on a graphene
   surface
SO NATURE PHYSICS
LA English
DT Article
ID TUNNELING SPECTROSCOPY; FILMS
AB Graphene impurities provide both a source of mobility-limiting disorder and a means to desirably alter graphene electronic structure. Adsorbates on graphene can, for example, induce Coulomb scattering(1,2), alter electron-phonon interactions(3), shift the chemical potential(1,2), change the effective dielectric constant(4) and-in cases such as 'graphane'(5)-form whole new two-dimensional materials. While these effects have thus far been primarily studied with spatially averaged techniques, understanding the microscopic physics of such behaviour requires local-probe exploration of the subnanometre-scale electronic and structural properties of impurities on graphene. Here we describe scanning tunnelling microscopy and spectroscopy measurements made on individual Co atoms deposited onto back-gated graphene devices. We find that the electronic structure of Co adatoms can be tuned by application of the device gate voltage, and that the Co atoms can be reversibly ionized. Large screening clouds are observed to form around Co adatoms ionized in this way, and we observe that some intrinsic graphene defects also show charging behaviour. Our results provide new insight into charged-impurity scattering in graphene, as well as the possibility of using graphene devices as chemical sensors.
C1 [Brar, Victor W.; Decker, Regis; Solowan, Hans-Michael; Wang, Yang; Maserati, Lorenzo; Chan, Kevin T.; Lee, Hoonkyung; Girit, Caglar O.; Zettl, Alex; Louie, Steven G.; Cohen, Marvin L.; Crommie, Michael F.] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA.
   [Brar, Victor W.; Decker, Regis; Chan, Kevin T.; Lee, Hoonkyung; Girit, Caglar O.; Zettl, Alex; Louie, Steven G.; Cohen, Marvin L.; Crommie, Michael F.] Lawrence Berkeley Lab, Div Mat Sci, Berkeley, CA 94720 USA.
RP Brar, VW (reprint author), Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA.
EM vbrar@berkeley.edu
RI Girit, Caglar/D-4845-2014; Zettl, Alex/O-4925-2016
OI Maserati, Lorenzo/0000-0002-9938-8935; Girit,
   Caglar/0000-0001-8953-9261; Zettl, Alex/0000-0001-6330-136X
FU Office of Science, Office of Basic Energy Sciences, Materials Sciences
   and Engineering Division, of the US Department of Energy
   [DE-AC02-05CH11231]; Office of Naval Research MURI [N00014-09-1-1066];
   National Science Foundation [DMR-0906539, DMR-0705941]; German Academic
   Exchange Service; Swiss National Science Foundation
FX We thank J. Repp for discussions. The research was supported by the
   Director, Office of Science, Office of Basic Energy Sciences, Materials
   Sciences and Engineering Division, of the US Department of Energy under
   contract No DE-AC02-05CH11231 (STM-instrumentation development and
   operation), by the Office of Naval Research MURI Award No
   N00014-09-1-1066 (experimental-data analysis) and by National Science
   Foundation grant Nos DMR-0906539 (graphene-device synthesis) and
   DMR-0705941 (electronic-structure calculation). Computational resources
   have been provided by DOE at Lawrence Berkeley National Laboratory's
   NERSC facility and the Lawrencium computational cluster resource
   provided by the IT Division at the Lawrence Berkeley National
   Laboratory. H-M. S. was partially supported by the German Academic
   Exchange Service. R. D. acknowledges a postdoctoral fellowship from the
   Swiss National Science Foundation.
NR 30
TC 105
Z9 105
U1 13
U2 84
PU NATURE PUBLISHING GROUP
PI LONDON
PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND
SN 1745-2473
J9 NAT PHYS
JI Nat. Phys.
PD JAN
PY 2011
VL 7
IS 1
BP 43
EP 47
DI 10.1038/NPHYS1807
PG 5
WC Physics, Multidisciplinary
SC Physics
GA 697GL
UT WOS:000285501100014
ER

PT J
AU Crassee, I
   Levallois, J
   Walter, AL
   Ostler, M
   Bostwick, A
   Rotenberg, E
   Seyller, T
   van der Marel, D
   Kuzmenko, AB
AF Crassee, Iris
   Levallois, Julien
   Walter, Andrew L.
   Ostler, Markus
   Bostwick, Aaron
   Rotenberg, Eli
   Seyller, Thomas
   van der Marel, Dirk
   Kuzmenko, Alexey B.
TI Giant Faraday rotation in single- and multilayer graphene
SO NATURE PHYSICS
LA English
DT Article
ID CONDUCTIVITY; GAS
AB The rotation of the polarization of light after passing a medium in a magnetic field, discovered by Faraday(1), is an optical analogue of the Hall effect, which combines sensitivity to the carrier type with access to a broad energy range. Up to now the thinnest structures showing the Faraday rotation were several-nanometre-thick two-dimensional electron gases(2). As the rotation angle is proportional to the distance travelled by the light, an intriguing issue is the scale of this effect in two-dimensional atomic crystals or films-the ultimately thin objects in condensed matter physics. Here we demonstrate that a single atomic layer of carbon-graphene-turns the polarization by several degrees in modest magnetic fields. Such a strong rotation is due to the resonances originating from the cyclotron effect in the classical regime and the inter-Landau-level transitions in the quantum regime. Combined with the possibility of ambipolar doping(3), this opens pathways to use graphene in fast tunable ultrathin infrared magneto-optical devices.
C1 [Crassee, Iris; Levallois, Julien; van der Marel, Dirk; Kuzmenko, Alexey B.] Univ Geneva, Dept Phys Mat Condensee, CH-1211 Geneva 4, Switzerland.
   [Walter, Andrew L.] Max Planck Gesell, Fritz Haber Inst, Dept Mol Phys, D-14195 Berlin, Germany.
   [Walter, Andrew L.; Bostwick, Aaron; Rotenberg, Eli] EO Lawrence Berkeley Lab, Adv Light Source, Berkeley, CA 94720 USA.
   [Ostler, Markus; Seyller, Thomas] Univ Erlangen Nurnberg, Lehrstuhl Tech Phys, D-91058 Erlangen, Germany.
RP Kuzmenko, AB (reprint author), Univ Geneva, Dept Phys Mat Condensee, CH-1211 Geneva 4, Switzerland.
EM Alexey.Kuzmenko@unige.ch
RI Crassee, Iris/E-5944-2010; Seyller, Thomas/F-8410-2011; Walter,
   Andrew/B-9235-2011; Bostwick, Aaron/E-8549-2010; Rotenberg,
   Eli/B-3700-2009; van der Marel, Dirk/G-4618-2012
OI Seyller, Thomas/0000-0002-4953-2142; Rotenberg, Eli/0000-0002-3979-8844;
   van der Marel, Dirk/0000-0001-5266-9847
FU Swiss National Science Foundation (SNSF) [200021-120347, IZ73Z0-128026];
   National Centre of Competence in Research 'Materials with Novel
   Electronic Properties-MaNEP'; German Research Council (DFG) at the
   University of Erlangen-Nuremberg [SE 1087/5-1]
FX This work was supported by the Swiss National Science Foundation (SNSF)
   by the grants 200021-120347 and IZ73Z0-128026 (SCOPES program), through
   the National Centre of Competence in Research 'Materials with Novel
   Electronic Properties-MaNEP'. Work in Erlangen was supported by the
   German Research Council (DFG) through research grant SE 1087/5-1 and
   through the Cluster of Excellence 'Engineering of Advanced Materials' at
   the University of Erlangen-Nuremberg. We thank S.G. Sharapov, J. Hancock
   and J.L.M. van Mechelen for discussions.
NR 32
TC 203
Z9 206
U1 9
U2 126
PU NATURE PUBLISHING GROUP
PI LONDON
PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND
SN 1745-2473
J9 NAT PHYS
JI Nat. Phys.
PD JAN
PY 2011
VL 7
IS 1
BP 48
EP 51
DI 10.1038/NPHYS1816
PG 4
WC Physics, Multidisciplinary
SC Physics
GA 697GL
UT WOS:000285501100015
ER

PT J
AU Morgan, JP
   Stein, A
   Langridge, S
   Marrows, CH
AF Morgan, Jason P.
   Stein, Aaron
   Langridge, Sean
   Marrows, Christopher H.
TI Thermal ground-state ordering and elementary excitations in artificial
   magnetic square ice
SO NATURE PHYSICS
LA English
DT Article
ID SPIN-ICE; GEOMETRICAL FRUSTRATION; SUPERCONDUCTING RINGS; MONOPOLES;
   ARRAYS; DISORDER; HO2TI2O7
AB Recent advances in nanotechnology allow model systems to be constructed, in which frustrated interactions can be tuned at will, such as artificial spin ice. The symmetry of the square ice lattice leads to the emergence of a long-range-ordered ground state from the manifold of frustrated states. However, it is experimentally very difficult to access using the effective thermodynamics of rotating-field demagnetization protocols, because the energy barriers to thermal equilibrium are extremely large. Here we study an as-fabricated sample that approaches the ground state very closely. We identify the small localized departures from the ground state as elementary excitations of the system, at frequencies that follow a Boltzmann law. We therefore identify the state we observe as the frozen-in residue of true thermodynamics that occurred during the fabrication of the sample. The relative proportions of different excitations are suggestive of monopole interactions during thermalization.
C1 [Morgan, Jason P.; Marrows, Christopher H.] Univ Leeds, Sch Phys & Astron, Leeds LS2 9JT, W Yorkshire, England.
   [Stein, Aaron] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA.
   [Langridge, Sean] STFC Rutherford Appleton Lab, ISIS, Didcot OX11 0QX, Oxon, England.
RP Marrows, CH (reprint author), Univ Leeds, Sch Phys & Astron, Leeds LS2 9JT, W Yorkshire, England.
EM c.h.marrows@leeds.ac.uk
RI Marrows, Christopher/D-7980-2011; Morgan, Jason/K-7757-2012; 
OI Marrows, Christopher/0000-0003-4812-6393; Morgan,
   Jason/0000-0003-2785-8165; Stein, Aaron/0000-0003-4424-5416; Langridge,
   Sean/0000-0003-1104-0772
FU EPSRC; STFC Centre for Materials Physics and Chemistry; US Department of
   Energy, Office of Basic Energy Sciences [DE-AC02-98CH10886]
FX This work was supported financially by EPSRC and the STFC Centre for
   Materials Physics and Chemistry. The research was carried out in part at
   the Center for Functional Nanomaterials, Brookhaven National Laboratory,
   which is supported by the US Department of Energy, Office of Basic
   Energy Sciences, under Contract No. DE-AC02-98CH10886.
NR 45
TC 124
Z9 124
U1 7
U2 62
PU NATURE PUBLISHING GROUP
PI LONDON
PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND
SN 1745-2473
J9 NAT PHYS
JI Nat. Phys.
PD JAN
PY 2011
VL 7
IS 1
BP 75
EP 79
DI 10.1038/NPHYS1853
PG 5
WC Physics, Multidisciplinary
SC Physics
GA 697GL
UT WOS:000285501100020
ER

PT J
AU Singh-Bhalla, G
   Bell, C
   Ravichandran, J
   Siemons, W
   Hikita, Y
   Salahuddin, S
   Hebard, AF
   Hwang, HY
   Ramesh, R
AF Singh-Bhalla, Guneeta
   Bell, Christopher
   Ravichandran, Jayakanth
   Siemons, Wolter
   Hikita, Yasuyuki
   Salahuddin, Sayeef
   Hebard, Arthur F.
   Hwang, Harold Y.
   Ramesh, Ramamoorthy
TI Built-in and induced polarization across LaAlO3/SrTiO3 heterojunctions
SO NATURE PHYSICS
LA English
DT Article
ID OXIDE HETEROSTRUCTURES; ELECTRON GASES; SURFACE; SRTIO3; INTERFACE
AB Ionic crystals terminated at oppositely charged polar surfaces are inherently unstable and expected to undergo surface reconstructions to maintain electrostatic stability. Essentially, an electric field that arises between oppositely charged atomic planes gives rise to a built-in potential that diverges with thickness. Here we present evidence of such a built-in potential across polar LaAlO3 thin films grown on SrTiO3 substrates, a system well known for the electron gas that forms at the interface. By carrying out tunnelling measurements between the electron gas and metallic electrodes on LaAlO3 we measure a built-in electric field across LaAlO3 of 80.1 meV angstrom(-1). In addition, capacitance measurements reveal the presence of an induced dipole moment across the heterostructure. We foresee use of the ionic built-in potential as an additional tuning parameter in both existing and future device architectures, especially as atomic control of oxide interfaces gains widespread momentum.
C1 [Singh-Bhalla, Guneeta; Siemons, Wolter; Ramesh, Ramamoorthy] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA.
   [Singh-Bhalla, Guneeta; Ravichandran, Jayakanth; Ramesh, Ramamoorthy] Lawrence Berkeley Lab, Div Mat Sci, Berkeley, CA 94720 USA.
   [Singh-Bhalla, Guneeta; Bell, Christopher; Hikita, Yasuyuki; Hwang, Harold Y.] Univ Tokyo, Dept Adv Mat Sci, Chiba 2778561, Japan.
   [Singh-Bhalla, Guneeta; Hebard, Arthur F.] Univ Florida, Dept Phys, Gainesville, FL 32611 USA.
   [Bell, Christopher; Hwang, Harold Y.] Japan Sci & Technol Agcy, Kawaguchi, Saitama 3320012, Japan.
   [Ravichandran, Jayakanth] Univ Calif Berkeley, Appl Sci & Technol Grad Grp, Berkeley, CA 94720 USA.
   [Salahuddin, Sayeef] Univ Calif Berkeley, Dept Elect Engn & Comp Sci, Berkeley, CA 94720 USA.
   [Ramesh, Ramamoorthy] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA.
RP Singh-Bhalla, G (reprint author), Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA.
EM guneeta@berkeley.edu
RI Siemons, Wolter/B-3808-2011; Ravichandran, Jayakanth/H-6329-2011; Hwang,
   Harold/I-6943-2012; Bell, Christopher/B-8785-2009; Hikita,
   Yasuyuki/F-5600-2011
OI Ravichandran, Jayakanth/0000-0001-5030-9143; Bell,
   Christopher/0000-0003-4732-0354; Hikita, Yasuyuki/0000-0002-7748-8329
FU Japan Society for Promotion of Science [SP08057]; US National Science
   Foundation [OISE0812816, 0404962]; Dutch Organization for Scientific
   Research (NWO); US Department of Energy [DE-AC02-05CH1123]
FX We thank J. H. Bardarson, M. Gajek and R. Dynes at UC Berkeley as well
   as X. Du at Stonybrook for discussions and comments on the manuscript.
   G. S-B. acknowledges support from the Japan Society for Promotion of
   Science (Award No. SP08057) and the US National Science Foundation
   (Award No. OISE0812816) as part of the 2008 E. A. P. S. I. fellowship
   program, under which this work was commenced. W. S. acknowledges support
   from the Dutch Organization for Scientific Research (NWO-Rubicon Grant).
   The work at Berkeley (R. R.) was supported by the US Department of
   Energy under contract No. DE-AC02-05CH1123. The work at Florida (A. F.
   H.) was supported by the US National Science Foundation under Grant No.
   0404962.
NR 49
TC 86
Z9 86
U1 3
U2 97
PU NATURE PUBLISHING GROUP
PI LONDON
PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND
SN 1745-2473
J9 NAT PHYS
JI Nat. Phys.
PD JAN
PY 2011
VL 7
IS 1
BP 80
EP 86
DI 10.1038/NPHYS1814
PG 7
WC Physics, Multidisciplinary
SC Physics
GA 697GL
UT WOS:000285501100021
ER

PT J
AU Liang, C
   Balser, TC
AF Liang, Chao
   Balser, Teri C.
TI Microbial production of recalcitrant organic matter in global soils:
   implications for productivity and climate policy
SO NATURE REVIEWS MICROBIOLOGY
LA English
DT Letter
ID BIOMASS; CARBON; PRESERVATION
C1 [Liang, Chao; Balser, Teri C.] US DOE, Energy Great Lakes Bioenergy Res Ctr, Madison, WI 53706 USA.
   [Liang, Chao; Balser, Teri C.] Univ Wisconsin Madison, Dept Soil Sci, Madison, WI 53706 USA.
RP Liang, C (reprint author), US DOE, Energy Great Lakes Bioenergy Res Ctr, 1550 Linden Dr, Madison, WI 53706 USA.
EM chaoliang@wisc.edu
RI Liang, Chao/A-5929-2009
NR 15
TC 47
Z9 50
U1 13
U2 85
PU NATURE PUBLISHING GROUP
PI LONDON
PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND
SN 1740-1526
J9 NAT REV MICROBIOL
JI Nat. Rev. Microbiol.
PD JAN
PY 2011
VL 9
IS 1
DI 10.1038/nrmicro2386-c1
PG 1
WC Microbiology
SC Microbiology
GA 695PH
UT WOS:000285384300021
PM 21113179
ER

PT J
AU Liu, C
   Sawaya, MR
   Eisenberg, D
AF Liu, Cong
   Sawaya, Michael R.
   Eisenberg, David
TI beta(2)-microglobulin forms three-dimensional domain-swapped amyloid
   fibrils with disulfide linkages
SO NATURE STRUCTURAL & MOLECULAR BIOLOGY
LA English
DT Article
ID HUMAN CYSTATIN-C; SOLID-STATE NMR; CRYSTAL-STRUCTURE; DIFFRACTION DATA;
   PRION PROTEIN; NEUTRAL PH; IN-VITRO; BETA-2-MICROGLOBULIN; BETA;
   POLYMORPHISM
AB beta(2)-microglobulin (beta(2)m) is the light chain of the type I major histocompatibility complex. It deposits as amyloid fibrils within joints during long-term hemodialysis treatment. Despite the devastating effects of dialysis-related amyloidosis, full understanding of how fibrils form from soluble beta(2)m remains elusive. Here we show that beta(2)m can oligomerize and fibrillize via three-dimensional domain swapping. Isolating a covalently bound, domain-swapped dimer from beta(2)m oligomers on the pathway to fibrils, we were able to determine its crystal structure. The hinge loop that connects the swapped domain to the core domain includes the fibrillizing segment LSFSKD, whose atomic structure we also determined. The LSFSKD structure reveals a class 5 steric zipper, akin to other amyloid spines. The structures of the dimer and the zipper spine fit well into an atomic model for this fibrillar form of beta(2)m, which assembles slowly under physiological conditions.
C1 [Liu, Cong; Sawaya, Michael R.; Eisenberg, David] Univ Calif Los Angeles, US Dept Energy, Inst Genom & Prote, Los Angeles, CA 90024 USA.
   [Liu, Cong; Sawaya, Michael R.; Eisenberg, David] Univ Calif Los Angeles, Howard Hughes Med Inst, Los Angeles, CA 90024 USA.
   [Liu, Cong; Sawaya, Michael R.; Eisenberg, David] Univ Calif Los Angeles, Inst Mol Biol, Los Angeles, CA 90024 USA.
RP Eisenberg, D (reprint author), Univ Calif Los Angeles, US Dept Energy, Inst Genom & Prote, Los Angeles, CA 90024 USA.
EM david@mbi.ucla.edu
RI Eisenberg, David/E-2447-2011; liu, cong/H-1103-2011
FU US National Institutes of Health; US Department of Energy Biological and
   Environmental Research; Howard Hughes Medical Institute
FX We thank the Northeastern Collaborative Access Team facility at the
   Advanced Photon Source at Argonne National Laboratory for beam time and
   collection assistance, and S. Radford, M. Bennett and Z. Guo for
   discussion. This work was supported by the US National Institutes of
   Health, the US Department of Energy Biological and Environmental
   Research program and the Howard Hughes Medical Institute.
NR 60
TC 56
Z9 56
U1 2
U2 28
PU NATURE PUBLISHING GROUP
PI NEW YORK
PA 75 VARICK ST, 9TH FLR, NEW YORK, NY 10013-1917 USA
SN 1545-9993
J9 NAT STRUCT MOL BIOL
JI Nat. Struct. Mol. Biol.
PD JAN
PY 2011
VL 18
IS 1
BP 49
EP +
DI 10.1038/nsmb.1948
PG 8
WC Biochemistry & Molecular Biology; Biophysics; Cell Biology
SC Biochemistry & Molecular Biology; Biophysics; Cell Biology
GA 703GQ
UT WOS:000285966800008
PM 21131979
ER

PT J
AU Egelhofer, TA
   Minoda, A
   Klugman, S
   Lee, K
   Kolasinska-Zwierz, P
   Alekseyenko, AA
   Cheung, MS
   Day, DS
   Gadel, S
   Gorchakov, AA
   Gu, TT
   Kharchenko, PV
   Kuan, S
   Latorre, I
   Linder-Basso, D
   Luu, Y
   Ngo, Q
   Perry, M
   Rechtsteiner, A
   Riddle, NC
   Schwartz, YB
   Shanower, GA
   Vielle, A
   Ahringer, J
   Elgin, SCR
   Kuroda, MI
   Pirrotta, V
   Ren, B
   Strome, S
   Park, PJ
   Karpen, GH
   Hawkins, RD
   Lieb, JD
AF Egelhofer, Thea A.
   Minoda, Aki
   Klugman, Sarit
   Lee, Kyungjoon
   Kolasinska-Zwierz, Paulina
   Alekseyenko, Artyom A.
   Cheung, Ming-Sin
   Day, Daniel S.
   Gadel, Sarah
   Gorchakov, Andrey A.
   Gu, Tingting
   Kharchenko, Peter V.
   Kuan, Samantha
   Latorre, Isabel
   Linder-Basso, Daniela
   Luu, Ying
   Ngo, Queminh
   Perry, Marc
   Rechtsteiner, Andreas
   Riddle, Nicole C.
   Schwartz, Yuri B.
   Shanower, Gregory A.
   Vielle, Anne
   Ahringer, Julie
   Elgin, Sarah C. R.
   Kuroda, Mitzi I.
   Pirrotta, Vincenzo
   Ren, Bing
   Strome, Susan
   Park, Peter J.
   Karpen, Gary H.
   Hawkins, R. David
   Lieb, Jason D.
TI An assessment of histone-modification antibody quality
SO NATURE STRUCTURAL & MOLECULAR BIOLOGY
LA English
DT Article
ID GENOME
AB We have tested the specificity and utility of more than 200 antibodies raised against 57 different histone modifications in Drosophila melanogaster, Caenorhabditis elegans and human cells. Although most antibodies performed well, more than 25% failed specificity tests by dot blot or western blot. Among specific antibodies, more than 20% failed in chromatin immunoprecipitation experiments. We advise rigorous testing of histone-modification antibodies before use, and we provide a website for posting new test results (http://compbio.med.harvard.edu/antibodies/).
C1 [Lieb, Jason D.] Carolina Ctr Genome Sci, Dept Biol, Chapel Hill, NC USA.
   [Lieb, Jason D.] Univ N Carolina, Lineberger Comprehens Canc Ctr, Chapel Hill, NC 27599 USA.
   [Egelhofer, Thea A.; Rechtsteiner, Andreas; Strome, Susan] Univ Calif Santa Cruz, Dept Mol Cell & Dev Biol, Santa Cruz, CA 95064 USA.
   [Minoda, Aki; Karpen, Gary H.] Univ Calif Berkeley, Dept Mol & Cell Biol, Berkeley, CA 94720 USA.
   [Minoda, Aki; Karpen, Gary H.] Lawrence Berkeley Natl Lab, Dept Genome Dynam, Berkeley, CA USA.
   [Klugman, Sarit; Kuan, Samantha; Luu, Ying; Ngo, Queminh; Ren, Bing; Hawkins, R. David] Ludwig Inst Canc Res, La Jolla, CA USA.
   [Klugman, Sarit; Kuan, Samantha; Luu, Ying; Ngo, Queminh; Ren, Bing; Hawkins, R. David] Univ Calif San Diego, San Diego Sch Med, Dept Cellular & Mol Med, La Jolla, CA 92093 USA.
   [Lee, Kyungjoon; Day, Daniel S.; Kharchenko, Peter V.; Park, Peter J.] Harvard Univ, Sch Med, Ctr Biomed Informat, Boston, MA USA.
   [Kolasinska-Zwierz, Paulina; Cheung, Ming-Sin; Latorre, Isabel; Vielle, Anne; Ahringer, Julie] Univ Cambridge, Gurdon Inst, Cambridge, England.
   [Kolasinska-Zwierz, Paulina; Cheung, Ming-Sin; Latorre, Isabel; Vielle, Anne; Ahringer, Julie] Univ Cambridge, Dept Genet, Cambridge CB2 3EH, England.
   [Alekseyenko, Artyom A.; Gorchakov, Andrey A.; Kuroda, Mitzi I.] Brigham & Womens Hosp, Dept Med, Div Genet, Boston, MA 02115 USA.
   [Alekseyenko, Artyom A.; Gorchakov, Andrey A.; Kuroda, Mitzi I.] Harvard Univ, Sch Med, Dept Genet, Boston, MA USA.
   [Gadel, Sarah; Gu, Tingting; Riddle, Nicole C.; Elgin, Sarah C. R.] Washington Univ, Dept Biol, St Louis, MO 63130 USA.
   [Linder-Basso, Daniela; Schwartz, Yuri B.; Shanower, Gregory A.; Pirrotta, Vincenzo] Rutgers State Univ, Dept Mol Biol & Biochem, Piscataway, NJ 08855 USA.
   [Perry, Marc] Ontario Inst Canc Res, Toronto, ON, Canada.
RP Lieb, JD (reprint author), Carolina Ctr Genome Sci, Dept Biol, Chapel Hill, NC USA.
EM peter_park@harvard.edu; karpen@fruitfly.org; d1hawkins@ucsd.edu;
   jlieb@bio.unc.edu
RI Gorchakov, Andrey/N-5840-2015; Minoda, Aki/D-5335-2017; 
OI Gorchakov, Andrey/0000-0003-2830-4236; Minoda, Aki/0000-0002-2927-5791;
   Latorre, Isabel/0000-0003-0638-1783
FU US National Institutes of Health (NIH) [U01HG004270, U01HG004258];
   Reference Epigenome Roadmap project [U01ES017166]
FX This work was supported by US National Institutes of Health (NIH)
   modENCODE grants U01HG004270 to J.D.L. and U01HG004258 to G.H.K., and by
   the Reference Epigenome Roadmap project grant U01ES017166 to B.R. We
   thank H. Kimura (Kyoto University) and T. Jenuwein (Max Planck Institute
   of Immunobiology) for providing the noncommercial antibodies indicated
   in Supplementary Table 1 at no cost.
NR 13
TC 159
Z9 160
U1 3
U2 31
PU NATURE PUBLISHING GROUP
PI NEW YORK
PA 75 VARICK ST, 9TH FLR, NEW YORK, NY 10013-1917 USA
SN 1545-9985
J9 NAT STRUCT MOL BIOL
JI Nat. Struct. Mol. Biol.
PD JAN
PY 2011
VL 18
IS 1
BP 91
EP +
DI 10.1038/nsmb.1972
PG 4
WC Biochemistry & Molecular Biology; Biophysics; Cell Biology
SC Biochemistry & Molecular Biology; Biophysics; Cell Biology
GA 703GQ
UT WOS:000285966800016
PM 21131980
ER

PT J
AU Morris, KS
   Horgan, FG
   Downes, MJ
   Griffin, CT
AF Morris, Karen S.
   Horgan, Finbarr G.
   Downes, Martin J.
   Griffin, Christine T.
TI The effect of temperature on hatch and activity of second-stage
   juveniles of the root-knot nematode, Meloidogyne minor, an emerging pest
   in north-west Europe
SO NEMATOLOGY
LA English
DT Article
DE Agrostis stolonifera; creeping bentgrass; diapause; egg mass; golf
   green; stimulation; turfgrass
ID PLANTING DATE; INCOGNITA REPRODUCTION; WINTER SURVIVAL; EGG MASSES; HOST
   AGE; JAVANICA; EMBRYOGENESIS; POPULATION; DIFFUSATE; DISEASE
AB Meloidogyne minor is a serious threat to turfgrass in north-west Europe, and has a broad host range that includes other economically important plants. The species was described only recently and little is known about its biology. This study examines the effect of temperature on hatch and motility of second-stage juveniles (J2), and records hatching from egg masses collected from golf greens in different seasons. Eggs were present throughout the year and a high percentage hatch (46-88%) was recorded when they were incubated at 20 degrees C. When egg masses were incubated at constant temperatures, J2 hatched between 15 and 25 degrees C, with limited hatch (<1%) at 10 and 30 degrees C. The percentage hatch was lower at 15 degrees C (43%) than at 20-25 degrees C (63-76%). J2 hatched fastest at 23 degrees C, with an average duration to hatching of 7 days compared to 17 days at 15 degrees C. The range of temperatures at which J2 was active was broader than that at which they hatched. J2 were active from 4-30 degrees C, with greatest activity between 15 and 25 degrees C. The addition of grass root extract temporarily increased J2 activity at 10-20 degrees C, but not at lower temperatures.
C1 [Morris, Karen S.; Downes, Martin J.; Griffin, Christine T.] Natl Univ Ireland, Dept Biol, Maynooth, Kildare, Ireland.
   [Morris, Karen S.] TEAGASC, Kinsealy Res Stn, Dublin, Co Dublin, Ireland.
   [Horgan, Finbarr G.] TEAGASC, Oakpk Res Ctr, Carlow, Co Carlow, Ireland.
RP Morris, KS (reprint author), Natl Univ Ireland, Dept Biol, Maynooth, Kildare, Ireland.
EM Karen.morris@nuim.ie
FU Teagasc Walsh Fellowship
FX The work was funded by a Teagasc Walsh Fellowship. The authors thank Dr
   G. Karssen (Plant Protection Service, Wageningen, The Netherlands) for
   confirming the identification of M. minor.
NR 42
TC 2
Z9 3
U1 3
U2 14
PU BRILL ACADEMIC PUBLISHERS
PI LEIDEN
PA PLANTIJNSTRAAT 2, P O BOX 9000, 2300 PA LEIDEN, NETHERLANDS
SN 1388-5545
J9 NEMATOLOGY
JI Nematology
PY 2011
VL 13
BP 985
EP 993
DI 10.1163/138855411X571902
PN 8
PG 9
WC Zoology
SC Zoology
GA 863KN
UT WOS:000298162200010
ER

PT J
AU Schmitt, U
   Leed, DE
   Herth, MM
   Piel, M
   Buchholz, HG
   Roesch, F
   Hiemke, C
   Lueddens, H
   Debus, F
AF Schmitt, Ulrich
   Leed, Dianne E.
   Herth, Matthias M.
   Piel, Markus
   Buchholz, Hans-Georg
   Roesch, Frank
   Hiemke, Christoph
   Lueddens, Hartmut
   Debus, Fabian
TI P-Glycoprotein Influence on the Brain Uptake of a 5-HT2A Ligand:
   [F-18]MH.MZ
SO NEUROPSYCHOBIOLOGY
LA English
DT Article
DE Radiotracer; 5-HT2A receptor; P-glycoprotein; Pharmacokinetics;
   Small-animal positron emission tomography; Blood-brain barrier; Mouse
ID POSITRON-EMISSION-TOMOGRAPHY; CENTRAL-NERVOUS-SYSTEM; IN-VIVO;
   RECEPTOR-BINDING; SEROTONERGIC MECHANISMS; RODENT BRAIN; SCHIZOPHRENIA;
   BLOOD; PET; BARRIER
AB Background/Aims: The serotonergic system, especially the 5-HT2A receptor, is involved in various diseases and conditions. We have recently developed a new [F-18]-5-HT2A receptor ligand using an analogue, MDL 100907, as a basis for molecular imaging with positron emission tomography. This tracer, [F-18]MH.MZ, has been shown to be an adequate tool to visualize the 5-HT2A receptors in vivo. However, [F-18]altanserin, similar in chemical structure, is a substrate of efflux transporters, such as P-glycoprotein (P-gp), of the blood-brain barrier, thus limiting its availability in the central nervous system. The aim of this study was to determine whether transport by P-gp influences the distribution ratio of [F-18]MH.MZ in the frontal cortex. Methods: The approach was based on P-gp knockout mice which were compared with wild-type mice under several conditions. In vivo pharmacokinetic and microPET investigations were carried out. Results: All analyses showed that [F-18]MH.MZ entered the brain and was sensitive to P-gp transport. In P-gp knockout mice, brain concentrations of MH.MZ were about 5-fold higher than in wild-type animals which is reflected by a 2-fold increase in standardized uptake values of [F-18]MH.MZ in the frontal cortex of P-gp knockout mice. Conclusion: Our results give evidence for a functional role of transport mechanisms at the blood-brain barrier, specifically of P-gp, and its subregional distribution. Investigation of these mechanisms will benefit the development of more efficient radioligands and drugs for molecular imaging and pharmacotherapy of the mentally ill. Copyright (C) 2011 S. Karger AG, Basel
C1 [Schmitt, Ulrich; Hiemke, Christoph; Debus, Fabian] Johannes Gutenberg Univ Mainz, Univ Med Ctr, Dept Psychiat & Psychotherapy, DE-55131 Mainz, Germany.
   [Herth, Matthias M.; Piel, Markus; Roesch, Frank; Lueddens, Hartmut; Debus, Fabian] Johannes Gutenberg Univ Mainz, Inst Nucl Chem, DE-55131 Mainz, Germany.
   [Buchholz, Hans-Georg] Johannes Gutenberg Univ Mainz, Univ Med Ctr, Dept Nucl Med, DE-55131 Mainz, Germany.
   [Leed, Dianne E.] Brookhaven Natl Lab, Dept Med, Upton, NY 11973 USA.
   [Leed, Dianne E.] SUNY Stony Brook, Dept Mol & Cellular Pharmacol, Stony Brook, NY 11794 USA.
RP Schmitt, U (reprint author), Johannes Gutenberg Univ Mainz, Univ Med Ctr, Dept Psychiat & Psychotherapy, DE-55131 Mainz, Germany.
EM schmitt@psychiatrie.klinik.uni-mainz.de
RI Piel, Markus/L-8787-2016
NR 38
TC 1
Z9 1
U1 2
U2 7
PU KARGER
PI BASEL
PA ALLSCHWILERSTRASSE 10, CH-4009 BASEL, SWITZERLAND
SN 0302-282X
J9 NEUROPSYCHOBIOLOGY
JI Neuropsychobiology
PY 2011
VL 63
IS 3
BP 183
EP 190
DI 10.1159/000321594
PG 8
WC Neurosciences; Psychiatry; Psychology
SC Neurosciences & Neurology; Psychiatry; Psychology
GA 727JI
UT WOS:000287794300008
PM 21304228
ER

PT J
AU Goldstein, RZ
   Volkow, ND
AF Goldstein, Rita Z.
   Volkow, Nora D.
TI Oral Methylphenidate Normalizes Cingulate Activity and Decreases
   Impulsivity in Cocaine Addiction During an Emotionally Salient Cognitive
   Task
SO NEUROPSYCHOPHARMACOLOGY
LA English
DT Editorial Material
ID ANTERIOR CINGULATE; CORTEX
C1 [Goldstein, Rita Z.] Brookhaven Natl Lab, Ctr Translat Neuroimaging, Dept Med Res, Upton, NY 11973 USA.
   [Volkow, Nora D.] NIAAA, Rockville, MD 20852 USA.
   [Volkow, Nora D.] Natl Inst Drug Abuse, Bethesda, MD USA.
RP Goldstein, RZ (reprint author), Brookhaven Natl Lab, Ctr Translat Neuroimaging, Dept Med Res, Upton, NY 11973 USA.
EM rgoldstein@bnl.gov
FU NCRR NIH HHS [5-M01-RR-10710, M01 RR010710]; NIDA NIH HHS [R01DA023579,
   R01 DA023579]
NR 6
TC 15
Z9 15
U1 0
U2 1
PU NATURE PUBLISHING GROUP
PI LONDON
PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND
SN 0893-133X
J9 NEUROPSYCHOPHARMACOL
JI Neuropsychopharmacology
PD JAN
PY 2011
VL 36
IS 1
BP 366
EP 367
DI 10.1038/npp.2010.145
PG 3
WC Neurosciences; Pharmacology & Pharmacy; Psychiatry
SC Neurosciences & Neurology; Pharmacology & Pharmacy; Psychiatry
GA 688TR
UT WOS:000284877300030
PM 21116260
ER

PT B
AU Mezei, F
AF Mezei, Ferenc
BE Imae, T
   Kanaya, T
   Furusaka, M
   Torikai, N
TI Neutron Scattering - Basic Concepts
SO NEUTRONS IN SOFT MATTER
LA English
DT Article; Book Chapter
C1 Los Alamos Natl Lab, Los Alamos, NM 87545 USA.
RP Mezei, F (reprint author), Los Alamos Natl Lab, Los Alamos, NM 87545 USA.
NR 4
TC 0
Z9 0
U1 0
U2 0
PU BLACKWELL SCIENCE PUBL
PI OXFORD
PA OSNEY MEAD, OXFORD OX2 0EL, ENGLAND
BN 978-0-470-93387-9; 978-0-470-40252-8
PY 2011
BP 1
EP 28
D2 10.1002/9780470933886
PG 28
WC Materials Science, Multidisciplinary; Physics, Applied
SC Materials Science; Physics
GA BA6II
UT WOS:000337150500002
ER

PT B
AU Agamalian, M
AF Agamalian, Michael
BE Imae, T
   Kanaya, T
   Furusaka, M
   Torikai, N
TI Instrumentation - Small-Angle Neutron Scattering - Ultra-Small-Angle
   Neutron Scattering - Bonse-Hart USANS Instrument
SO NEUTRONS IN SOFT MATTER
LA English
DT Article; Book Chapter
ID DOUBLE-CRYSTAL DIFFRACTOMETER; X-RAY-SCATTERING; THIN-FILMS; STRESS
   MEASUREMENTS; PERFECT CRYSTALS; DIFFRACTION; DESIGN; POLYSTYRENE;
   PERFORMANCE; CURVES
C1 Oak Ridge Natl Lab, Neutron Scattering Sci Div, Oak Ridge, TN 37830 USA.
RP Agamalian, M (reprint author), Oak Ridge Natl Lab, Neutron Scattering Sci Div, Oak Ridge, TN 37830 USA.
OI Agamalian, Michael/0000-0002-9112-2534
NR 50
TC 1
Z9 1
U1 0
U2 3
PU BLACKWELL SCIENCE PUBL
PI OXFORD
PA OSNEY MEAD, OXFORD OX2 0EL, ENGLAND
BN 978-0-470-93387-9; 978-0-470-40252-8
PY 2011
BP 73
EP 94
D2 10.1002/9780470933886
PG 22
WC Materials Science, Multidisciplinary; Physics, Applied
SC Materials Science; Physics
GA BA6II
UT WOS:000337150500005
ER

PT B
AU Wignall, GD
AF Wignall, George D.
BE Imae, T
   Kanaya, T
   Furusaka, M
   Torikai, N
TI Data Treatment and Sample Environment - Practical Aspects of SANS
   Experiments
SO NEUTRONS IN SOFT MATTER
LA English
DT Article; Book Chapter
ID ANGLE NEUTRON-SCATTERING; ISOTOPIC POLYMER MIXTURES;
   MULTIPLE-SCATTERING; X-RAY; POLYVINYL METHYL-ETHER); POLYSTYRENE;
   BLENDS; SYSTEMS; CHAIN; THERMODYNAMICS
C1 Oak Ridge Natl Lab, Neutron Scattering Sci Div, Oak Ridge, TN 37830 USA.
RP Wignall, GD (reprint author), Oak Ridge Natl Lab, Neutron Scattering Sci Div, Oak Ridge, TN 37830 USA.
OI Wignall, George/0000-0002-3876-3244
NR 71
TC 2
Z9 2
U1 0
U2 2
PU BLACKWELL SCIENCE PUBL
PI OXFORD
PA OSNEY MEAD, OXFORD OX2 0EL, ENGLAND
BN 978-0-470-93387-9; 978-0-470-40252-8
PY 2011
BP 285
EP 309
D2 10.1002/9780470933886
PG 25
WC Materials Science, Multidisciplinary; Physics, Applied
SC Materials Science; Physics
GA BA6II
UT WOS:000337150500012
ER

PT J
AU Kennedy, S
   Beavers, CM
   Teat, SJ
   Dalgarno, SJ
AF Kennedy, Stuart
   Beavers, Christine M.
   Teat, Simon J.
   Dalgarno, Scott J.
TI Calixarene nanotubes: structural tolerance towards pyridine templates
SO NEW JOURNAL OF CHEMISTRY
LA English
DT Article
ID METAL; COORDINATION; CONFINEMENT; COMPLEXES; BILAYERS; CAPSULE; DESIGN;
   IONS; H2O
AB Crystallisation of a tris-p-carboxylatocalix[4]arene from various pyridine derivatives leads, in some cases, to further self-assembly into triply helical nanotubes, demonstrating the degree of tolerance of the structure motif towards the introduction of alkyl groups around the aromatic ring of the guest template.
C1 [Kennedy, Stuart; Dalgarno, Scott J.] Heriot Watt Univ, Sch Engn & Phys Sci Chem, Edinburgh EH14 4AS, Midlothian, Scotland.
   [Beavers, Christine M.; Teat, Simon J.] Univ Calif Berkeley, Lawrence Berkeley Lab, Adv Light Source, Berkeley, CA 94720 USA.
RP Dalgarno, SJ (reprint author), Heriot Watt Univ, Sch Engn & Phys Sci Chem, Edinburgh EH14 4AS, Midlothian, Scotland.
EM S.J.Dalgarno@hw.ac.uk
RI Beavers, Christine/C-3539-2009; Kennedy, Stuart/D-5248-2014; Dalgarno,
   Scott/A-7358-2010
OI Beavers, Christine/0000-0001-8653-5513; Kennedy,
   Stuart/0000-0002-1769-8797; Dalgarno, Scott/0000-0001-7831-012X
FU EPSRC; Office of Science, Office of Basic Energy Sciences, of the US
   Department of Energy [DE-AC02-05CH11231]
FX We thank the EPSRC for funding. The Advanced Light Source is supported
   by the Director, Office of Science, Office of Basic Energy Sciences, of
   the US Department of Energy under contract no DE-AC02-05CH11231.
NR 31
TC 14
Z9 14
U1 1
U2 12
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1144-0546
J9 NEW J CHEM
JI New J. Chem.
PY 2011
VL 35
IS 1
BP 28
EP 31
DI 10.1039/c0nj00605j
PG 4
WC Chemistry, Multidisciplinary
SC Chemistry
GA 697LP
UT WOS:000285515400003
ER

PT J
AU Wu, K
   Mukherjee, D
   Ellern, A
   Sadow, AD
   Geiger, WE
AF Wu, Kan
   Mukherjee, Debabrata
   Ellern, Arkady
   Sadow, Aaron D.
   Geiger, William E.
TI Anodic electrochemistry of Mn and Re tricarbonyl complexes of
   tris(oxazolinyl)phenyl borate ligands: comparison to tris(pyrazolyl)
   borate complexes
SO NEW JOURNAL OF CHEMISTRY
LA English
DT Article
ID BORON-PYRAZOLE CHEMISTRY; STRUCTURAL-CHARACTERIZATION; ORGANOMETALLIC
   CHEMISTRY; SCORPIONATE LIGANDS; NONAQUEOUS SOLVENTS; METAL-COMPLEXES;
   SPECTRA; CYCLOPENTADIENYL; COORDINATION; POTENTIALS
AB M(CO)(3) (M = Mn, Re) complexes of two tris(oxazolinyl) phenylborate ligands (To(M) and To(P)) have been prepared and characterized by spectroscopic, electrochemical and crystallographic methods. The steric bulk imparted by the sp(3)-hybridized carbons in the oxazoline ring gives the tris(oxazolinyl) borate ligands significant structural protection against dimerization while leaving the M(CO)(3) face open for possible reactivity. The anodic electrochemistry of these systems in relatively benign media showed that their one-electron oxidation products were stable and persistent in the case of Re, but of limited stability in the case of Mn. The anodic oxidation of Mn and Re complexes of four tris(pyrazolyl) borate (Tp and Tp*) ligands was also investigated, once again showing that the radical cations of the Re complexes were longer lived than their Mn congeners in CH2Cl2/[NBu4][B(C6F5)(4)]. The E-1/2 data were used to classify the electron-donating properties of the different scorpionate ligands in comparison with their cyclopentadienyl counterparts as Tp* > Cp* > To(P), Tp, To(M) > Cp. Comparison of the v(CO) IR frequencies of these complexes gave a slightly different sequence of donor strength, Cp*, To(M), To(P) > Tp* > Tp > Cp. The electronic effects of the tris(oxazolinyl) phenyl borate ligands are that they convey "Tp*-like'' character in terms of the chemical reactivity of their complexes, and "Tp-like'' character in terms of the redox potentials of these complexes.
C1 [Wu, Kan; Geiger, William E.] Univ Vermont, Dept Chem, Burlington, VT 05405 USA.
   [Mukherjee, Debabrata; Ellern, Arkady; Sadow, Aaron D.] Iowa State Univ, Dept Chem, Ames, IA 50011 USA.
   [Mukherjee, Debabrata; Ellern, Arkady; Sadow, Aaron D.] Iowa State Univ, US DOE, Ames Lab, Ames, IA 50011 USA.
RP Sadow, AD (reprint author), Iowa State Univ, Dept Chem, Ames, IA 50011 USA.
EM sadow@iastate.edu; william.geiger@uvm.edu
FU National Science Foundation at Iowa State University [CHE-0808909]; U.S.
   Department of Energy, Office of Basic Energy Sciences, Division of
   Chemical Sciences, Geosciences, and Biosciences through the Ames
   Laboratory [DE-AC02-07CH11358]
FX We thank Dr D. Bruce Fulton for assistance with <SUP>15</SUP>N NMR
   measurements. This work was supported at Vermont by the National Science
   Foundation (CHE-0808909) and at Iowa State University by the U.S.
   Department of Energy, Office of Basic Energy Sciences, Division of
   Chemical Sciences, Geosciences, and Biosciences through the Ames
   Laboratory (Contract No. DE-AC02-07CH11358). Aaron D. Sadow is an Alfred
   P. Sloan Fellow.
NR 48
TC 8
Z9 8
U1 1
U2 12
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1144-0546
EI 1369-9261
J9 NEW J CHEM
JI New J. Chem.
PY 2011
VL 35
IS 10
BP 2169
EP 2178
DI 10.1039/c1nj20222g
PG 10
WC Chemistry, Multidisciplinary
SC Chemistry
GA 825PE
UT WOS:000295291800033
ER

PT J
AU Daniilidis, N
   Narayanan, S
   Moller, SA
   Clark, R
   Lee, TE
   Leek, PJ
   Wallraff, A
   Schulz, S
   Schmidt-Kaler, F
   Haffner, H
AF Daniilidis, N.
   Narayanan, S.
   Moeller, S. A.
   Clark, R.
   Lee, T. E.
   Leek, P. J.
   Wallraff, A.
   Schulz, St
   Schmidt-Kaler, F.
   Haeffner, H.
TI Fabrication and heating rate study of microscopic surface electrode ion
   traps
SO NEW JOURNAL OF PHYSICS
LA English
DT Article
ID FLUCTUATING ELECTROMAGNETIC-FIELDS; BROWNIAN-MOTION; ATOMIC IONS;
   SOLIDS; STATE; TEMPERATURE; GLASSES; NOISE
AB We report heating rate measurements in a microfabricated gold-on-sapphire surface electrode ion trap with a trapping height of approximately 240 mu m. Using the Doppler recooling method, we characterize the trap heating rates over an extended region of the trap. The noise spectral density of the trap falls in the range of noise spectra reported in ion traps at room temperature. We find that during the first months of operation, the heating rates increase by approximately one order of magnitude. The increase in heating rates is largest in the ion-loading region of the trap, providing a strong hint that surface contamination plays a major role for excessive heating rates. We discuss data found in the literature and the possible relation of anomalous heating to sources of noise and dissipation in other systems, namely impurity atoms adsorbed onto metal surfaces and amorphous dielectrics.
C1 [Daniilidis, N.; Narayanan, S.; Moeller, S. A.; Haeffner, H.] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA.
   [Daniilidis, N.; Narayanan, S.; Moeller, S. A.; Clark, R.] Inst Quantenopt & Quanteninformat, Innsbruck, Austria.
   [Clark, R.; Schulz, St] MIT, Ctr Ultracold Atoms, Cambridge, MA 02139 USA.
   [Lee, T. E.] CALTECH, Dept Phys, Pasadena, CA 91125 USA.
   [Leek, P. J.; Wallraff, A.] ETH, Dept Phys, CH-8093 Zurich, Switzerland.
   [Schmidt-Kaler, F.] Johannes Gutenberg Univ Mainz, QUANTUM, D-55128 Mainz, Germany.
   [Haeffner, H.] Univ Calif Berkeley, Lawrence Berkeley Lab, Div Mat Sci, Berkeley, CA 94720 USA.
RP Haffner, H (reprint author), Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA.
EM hhaeffner@berkeley.edu
RI Haeffner, Hartmut/D-8046-2012; Wallraff, Andreas/C-2130-2009; Leek,
   Peter/C-7252-2016; Schmidt-Kaler, Ferdinand/E-2151-2017
OI Haeffner, Hartmut/0000-0002-5113-9622; Wallraff,
   Andreas/0000-0002-3476-4485; Leek, Peter/0000-0002-1410-5642; 
FU Austrian Ministry of Sciences; START; European Union; Marie Curie
   fellowship; Laboratory Directed Research and Development Program of
   Lawrence Berkeley National Laboratory under the US Department of Energy
   [DE-AC02-05CH11231]; Alexander von Humboldt Foundation; AQUTE; Feodor
   Lynen Fellowship; German-Israel Science Foundation
FX We thank John Martinis and Gabor A Somorjai for useful discussions, and
   D Frank Ogletree for pointing out important work on non-contact
   friction. This work was supported by the Austrian Ministry of Sciences
   with a START grant. ND was supported in part by the European Union with
   a Marie Curie fellowship. SN was partially supported by the Laboratory
   Directed Research and Development Program of Lawrence Berkeley National
   Laboratory under the US Department of Energy contract no.
   DE-AC02-05CH11231 and SS was supported by the Alexander von Humboldt
   Foundation with a Feodor Lynen Fellowship. FSK acknowledges support by
   the European Commission with AQUTE and by the German-Israel Science
   Foundation.
NR 57
TC 53
Z9 53
U1 1
U2 16
PU IOP PUBLISHING LTD
PI BRISTOL
PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND
SN 1367-2630
J9 NEW J PHYS
JI New J. Phys.
PD JAN
PY 2011
VL 13
AR 013032
DI 10.1088/1367-2630/13/1/013032
PG 17
WC Physics, Multidisciplinary
SC Physics
GA 741YK
UT WOS:000288903600032
ER

PT J
AU Bresson, A
   Jorge, V
   Dowkiw, A
   Guerin, V
   Bourgait, I
   Tuskan, GA
   Schmutz, J
   Chalhoub, B
   Bastien, C
   Rampant, PF
AF Bresson, Alois
   Jorge, Veronique
   Dowkiw, Arnaud
   Guerin, Vanina
   Bourgait, Isabelle
   Tuskan, Gerald A.
   Schmutz, Jeremy
   Chalhoub, Boulos
   Bastien, Catherine
   Rampant, Patricia Faivre
TI Qualitative and quantitative resistances to leaf rust finely mapped
   within two nucleotide-binding site leucine-rich repeat (NBS-LRR)-rich
   genomic regions of chromosome 19 in poplar
SO NEW PHYTOLOGIST
LA English
DT Article
DE genetic mapping; physical mapping; poplar rust; positional cloning;
   qualitative resistance; quantitative resistance; R-gene cluster
ID MELAMPSORA-LARICI-POPULINA; BULKED SEGREGANT ANALYSIS; FACTORIAL MATING
   DESIGN; M-ALLII-POPULINA; DISEASE-RESISTANCE; HYBRID POPLARS;
   GENE-CLUSTER; SUPPRESSED RECOMBINATION; MOLECULAR MARKERS; BLAST
   RESISTANCE
AB R(US) is a major dominant gene controlling quantitative resistance, inherited from Populus trichocarpa, whereas R(1) is a gene governing qualitative resistance, inherited from P. deltoides.
   Here, we report a reiterative process of concomitant fine-scale genetic and physical mapping guided by the P. trichocarpa genome sequence. The high-resolution linkage maps were developed using a P. deltoides x P. trichocarpa progeny of 1415 individuals. R(US) and R(1) were mapped in a peritelomeric region of chromosome 19. Markers closely linked to R(US) were used to screen a bacterial artificial chromosome (BAC) library constructed from the P. trichocarpa parent, heterozygous at the locus R(US).
   Two local physical maps were developed, one encompassing the R(US) allele and the other spanning r(US). The alignment of the two haplophysical maps showed structural differences between haplotypes. The genetic and physical maps were anchored to the genome sequence, revealing genome sequence misassembly. Finally, the R(US) locus was localized within a 0.8-cM interval, whereas R(1) was localized upstream of R(US) within a 1.1-cM interval.
   The alignment of the genetic and physical maps with the local reorder of the chromosome 19 sequence indicated that R(US) and R(1) belonged to a genomic region rich in nucleotide-binding site leucine-rich repeat (NBS-LRR) and serine threonine kinase (STK) genes.
C1 [Bresson, Alois; Chalhoub, Boulos; Rampant, Patricia Faivre] Univ Evry, Ctr Rech Versailles Grignon, Unite Rech Genom Vegetale, INRA,UMR INRA,UMR1165, F-91057 Evry, France.
   [Jorge, Veronique; Dowkiw, Arnaud; Guerin, Vanina; Bourgait, Isabelle; Bastien, Catherine] Ctr Rech Orleans, INRA, Unite Rech Ameliorat Genet & Physiol Forestieres, UR0588, F-45075 Orleans, France.
   [Tuskan, Gerald A.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA.
   [Schmutz, Jeremy] Hudson Alpha Inst Biotechnol, Huntsville, AL USA.
RP Rampant, PF (reprint author), Univ Evry, Ctr Rech Versailles Grignon, Unite Rech Genom Vegetale, INRA,UMR INRA,UMR1165, F-91057 Evry, France.
EM faivre@evry.inra.fr
RI Tuskan, Gerald/A-6225-2011
OI Tuskan, Gerald/0000-0003-0106-1289
FU INRA; French Ministry for Agriculture and Fisheries [142, 27]; BRG
   (Bureau des Ressources Genetiques) AO 2007-2008
FX The authors thank I. Le Clainche, F. Bitton, C. Guichard and C.
   Boussardon for technical assistance, J. Just and M. Villar for helpful
   discussions, P. Poursat and collaborators at the Experimental Unit of
   INRA Orleans for resistance assessments, and Anne Francoise Adam Blondon
   for the insightful comments on the manuscript. This work was supported
   by INRA (Program ECOGER), the French Ministry for Agriculture and
   Fisheries (Program 142, sous action 27) and the BRG (Bureau des
   Ressources Genetiques) AO 2007-2008.
NR 60
TC 10
Z9 10
U1 6
U2 27
PU WILEY-BLACKWELL
PI MALDEN
PA COMMERCE PLACE, 350 MAIN ST, MALDEN 02148, MA USA
SN 0028-646X
J9 NEW PHYTOL
JI New Phytol.
PY 2011
VL 192
IS 1
BP 151
EP 163
DI 10.1111/j.1469-8137.2011.03786.x
PG 13
WC Plant Sciences
SC Plant Sciences
GA 815VZ
UT WOS:000294559400014
PM 21658182
ER

PT J
AU Quinn, CF
   Prins, CN
   Freeman, JL
   Gross, AM
   Hantzis, LJ
   Reynolds, RJB
   Yang, SI
   Covey, PA
   Banuelos, GS
   Pickering, IJ
   Fakra, SC
   Marcus, MA
   Arathi, HS
   Pilon-Smits, EAH
AF Quinn, Colin F.
   Prins, Christine N.
   Freeman, John L.
   Gross, Amanda M.
   Hantzis, Laura J.
   Reynolds, Ray J. B.
   Yang, Soo In
   Covey, Paul A.
   Banuelos, Gary S.
   Pickering, Ingrid J.
   Fakra, Sirine C.
   Marcus, Matthew A.
   Arathi, H. S.
   Pilon-Smits, Elizabeth A. H.
TI Selenium accumulation in flowers and its effects on pollination
SO NEW PHYTOLOGIST
LA English
DT Article
DE Brassica juncea; floral visitor; hyperaccumulator; pollen germination;
   selenium (Se); Stanleya pinnata
ID RAY-ABSORPTION SPECTROSCOPY; INDIAN MUSTARD; PLANTS; FIELD;
   PHYTOREMEDIATION; OVEREXPRESSION; SPECIATION; TOLERANCE; SELENATE
AB Selenium (Se) hyperaccumulation has a profound effect on plant-arthropod interactions. Here, we investigated floral Se distribution and speciation in flowers and the effects of floral Se on pollen quality and plant-pollinator interactions.
   Floral Se distribution and speciation were compared in Stanleya pinnata, an Se hyperaccumulator, and Brassica juncea, a comparable nonhyperaccumulator. Pollen germination was measured from plants grown with varying concentrations of Se and floral visitation was compared between plants with high and low Se.
   Stanleya pinnata preferentially allocated Se to flowers, as nontoxic methylselenocysteine (MeSeCys). Brassica juncea had higher Se concentrations in leaves than flowers, and a lower fraction of MeSeCys. For B. juncea, high floral Se concentration impaired pollen germination; in S. pinnata Se had no effect on pollen germination. Floral visitors collected from Se-rich S. pinnata contained up to 270 mu g g(-1), concentrations toxic to many herbivores. Indeed, floral visitors showed no visitation preference between high-and low-Se plants. Honey from seleniferous areas contained 0.4-1 mu g Se g(-1), concentrations that could provide human health benefits.
   This study is the first to shed light on the possible evolutionary cost, through decreased pollen germination in B. juncea, of Se accumulation and has implications for the management of seleniferous areas.
C1 [Quinn, Colin F.; Prins, Christine N.; Gross, Amanda M.; Hantzis, Laura J.; Reynolds, Ray J. B.; Covey, Paul A.; Arathi, H. S.; Pilon-Smits, Elizabeth A. H.] Colorado State Univ, Dept Biol, Ft Collins, CO 80532 USA.
   [Freeman, John L.] Calif State Univ Fresno, Dept Biol, Fresno, CA 93740 USA.
   [Freeman, John L.; Banuelos, Gary S.] ARS, USDA, Parlier, CA 93648 USA.
   [Yang, Soo In; Pickering, Ingrid J.] Univ Saskatchewan, Dept Geol Sci, Saskatoon, SK S7N 5E2, Canada.
   [Fakra, Sirine C.; Marcus, Matthew A.] Univ Calif Berkeley, Lawrence Berkeley Lab, Adv Light Source, Berkeley, CA 94720 USA.
RP Pilon-Smits, EAH (reprint author), Colorado State Univ, Dept Biol, Ft Collins, CO 80532 USA.
EM epsmits@lamar.colostate.edu
RI Pickering, Ingrid/A-4547-2013; 
OI Pickering, Ingrid/0000-0002-0936-2994
FU National Science Foundation [IOS-0817748]; Colorado Native Plant
   Society; Office of Science, Office of Basic Energy Sciences (OBES), of
   the US Department of Energy (DOE) [DE-AC02-05CH11231]; DOE, Office of
   Biological and Environmental Research; National Institutes of Health,
   National Center for Research Resources; REU
FX We would like to thank Dr Dhruba Naug for use of honey bee hives. We
   thank Dr James Self, Corbett Landes and Bryan Brattin for analyzing
   samples for Se concentrations. We also thank members of the Northern
   Colorado Bee Keepers Association for generously providing honey for this
   study. Funding for these studies was provided by the National Science
   Foundation grant # IOS-0817748 to E.A.H.P-S. with an REU supplement to
   R.J.B.R., and by a grant to C. F. Q. from the Colorado Native Plant
   Society. I.J.P. and S.I.Y. acknowledge Canada Research Chairs and the
   Natural Sciences and Engineering Research Council of Canada. The ALS is
   supported by the Director, Office of Science, Office of Basic Energy
   Sciences (OBES), of the US Department of Energy (DOE); Contract #:
   DE-AC02-05CH11231. SSRL is operated by Stanford University on behalf of
   the DOE, OBES. The SSRL Structural Molecular Biology Program is
   supported by the DOE, Office of Biological and Environmental Research,
   and the National Institutes of Health, National Center for Research
   Resources, Biomedical Technology Program.
NR 41
TC 34
Z9 35
U1 2
U2 24
PU WILEY-BLACKWELL
PI HOBOKEN
PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA
SN 0028-646X
J9 NEW PHYTOL
JI New Phytol.
PY 2011
VL 192
IS 3
BP 727
EP 737
DI 10.1111/j.1469-8137.2011.03832.x
PG 11
WC Plant Sciences
SC Plant Sciences
GA 845VB
UT WOS:000296850800018
PM 21793829
ER

PT J
AU Vargas, R
   Baldocchi, DD
   Bahn, M
   Hanson, PJ
   Hosman, KP
   Kulmala, L
   Pumpanen, J
   Yang, B
AF Vargas, Rodrigo
   Baldocchi, Dennis D.
   Bahn, Michael
   Hanson, Paul J.
   Hosman, Kevin P.
   Kulmala, Liisa
   Pumpanen, Jukka
   Yang, Bai
TI On the multi-temporal correlation between photosynthesis and soil CO2
   efflux: reconciling lags and observations
SO NEW PHYTOLOGIST
LA English
DT Article
DE carbon cycle; eddy covariance; forest; grassland; hysteresis;
   photosynthesis; soil respiration; wavelet analysis
ID NET ECOSYSTEM EXCHANGE; CARBON-DIOXIDE EFFLUX; BOREAL PINE FOREST; ROOT
   RESPIRATION; RHIZOSPHERE RESPIRATION; TREE PHOTOSYNTHESIS; EDDY
   COVARIANCE; GAS DIFFUSIVITY; TIME SCALES; SCOTS PINE
AB Although there is increasing evidence of the temporal correlation between photosynthesis and soil CO2 efflux, no study has so far tested its generality across the growing season at multiple study sites and across several time scales.
   Here, we used continuous (hourly) data and applied time series analysis (wavelet coherence analysis) to identify temporal correlations and time lags between photosynthesis and soil CO2 efflux for three forests from different climates and a grassland.
   Results showed the existence of multi-temporal correlations at time periods that varied between 1 and 16 d during the growing seasons at all study sites. Temporal correlations were strongest at the 1 d time period, with longer time lags for forests relative to the grassland. The multi-temporal correlations were not continuous throughout the growing season, and were weakened when the effect of variations in soil temperature and CO2 diffusivity on soil CO2 efflux was taken into account.
   Multi-temporal correlations between photosynthesis and soil CO2 efflux exist, and suggest that multiple biophysical drivers (i.e. photosynthesis, soil CO2 diffusion, temperature) are likely to coexist for the regulation of allocation and transport speed of carbon during a growing season. Future studies should consider the multi-temporal influence of these biophysical drivers to investigate their effect on the transport of carbon through the soil-plant-atmosphere continuum.
C1 [Baldocchi, Dennis D.] Univ Calif Berkeley, Dept Environm Sci Policy & Management, Berkeley, CA 94720 USA.
   [Bahn, Michael] Univ Innsbruck, Inst Ecol, A-6020 Innsbruck, Austria.
   [Hanson, Paul J.; Yang, Bai] Oak Ridge Natl Lab, Div Environm Sci, Oak Ridge, TN 37831 USA.
   [Hosman, Kevin P.] Univ Missouri, Dept Forestry, Columbia, MO USA.
   [Kulmala, Liisa; Pumpanen, Jukka] Univ Helsinki, Dept Forest Sci, Helsinki, Finland.
EM rvargas@cicese.mx
RI Hanson, Paul J./D-8069-2011; Pumpanen, Jukka/B-1254-2012; Bahn,
   Michael/I-3536-2013; Baldocchi, Dennis/A-1625-2009; Kulmala,
   Liisa/Q-8185-2016; Vargas, Rodrigo/C-4720-2008
OI Kulmala, Liisa/0000-0003-1775-8240; Hanson, Paul J./0000-0001-7293-3561;
   Pumpanen, Jukka/0000-0003-4879-3663; Bahn, Michael/0000-0001-7482-9776;
   Baldocchi, Dennis/0000-0003-3496-4919; Vargas,
   Rodrigo/0000-0001-6829-5333
FU National Science Foundation [DEB-0639235]; US Department of Energy,
   Office of Science, Biological and Environmental Research (BER); US
   Department of Energy [DE-AC05-00OR22725]; Academy of Finland Centre
   [130984, 218094, 213093]; Academy of Finland; Austrian Science Fund [FWF
   P18756-B16]
FX D. D. B. and R. V. acknowledge the help and support of Siyan Ma, and
   P.J.H., K. P. H. and B.Y. acknowledge the help and support of Steven
   Pallardy with field measurements. R. V. and D. D. B. were supported by
   the National Science Foundation grant DEB-0639235. P.J.H. and B.Y.'s
   research was supported by US Department of Energy, Office of Science,
   Biological and Environmental Research (BER), as a part of the
   Terrestrial Carbon Processes (TCP) Program and conducted at Oak Ridge
   National Laboratory (ORNL), managed by UT-Battelle, LLC, for the US
   Department of Energy under contract DE-AC05-00OR22725. J.P. and L.K.
   acknowledge support from the Academy of Finland Centre of Excellence
   program and project numbers 130984, 218094, 213093 of the Academy of
   Finland. M. B. acknowledges help by Michael Schmitt and Karin Bianchi
   and support from the Austrian Science Fund grant FWF P18756-B16.
NR 65
TC 53
Z9 57
U1 1
U2 57
PU WILEY-BLACKWELL
PI HOBOKEN
PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA
SN 0028-646X
EI 1469-8137
J9 NEW PHYTOL
JI New Phytol.
PY 2011
VL 191
IS 4
BP 1006
EP 1017
DI 10.1111/j.1469-8137.2011.03771.x
PG 12
WC Plant Sciences
SC Plant Sciences
GA 806FT
UT WOS:000293792400010
PM 21609333
ER

PT J
AU Grossman, AR
   Catalanotti, C
   Yang, WQ
   Dubini, A
   Magneschi, L
   Subramanian, V
   Posewitz, MC
   Seibert, M
AF Grossman, Arthur R.
   Catalanotti, Claudia
   Yang, Wenqiang
   Dubini, Alexandra
   Magneschi, Leonardo
   Subramanian, Venkataramanan
   Posewitz, Matthew C.
   Seibert, Michael
TI Multiple facets of anoxic metabolism and hydrogen production in the
   unicellular green alga Chlamydomonas reinhardtii
SO NEW PHYTOLOGIST
LA English
DT Review
DE anoxia; Chlamydomonas; fermentative metabolism; hydrogen; hydrogenases
ID PYRUVATE FORMATE-LYASE; FE-ONLY HYDROGENASE; CITRIC-ACID CYCLE; H-2
   PRODUCTION; ACTIVE-SITE; PHOTOSYNTHETIC ORGANISMS; FERMENTATIVE
   METABOLISM; PHOTOSYSTEM-II; DESULFOVIBRIO-DESULFURICANS; BIOHYDROGEN
   PRODUCTION
AB P>Many microbes in the soil environment experience micro-oxic or anoxic conditions for much of the late afternoon and night, which inhibit or prevent respiratory metabolism. To sustain the production of energy and maintain vital cellular processes during the night, organisms have developed numerous pathways for fermentative metabolism. This review discusses fermentation pathways identified for the soil-dwelling model alga Chlamydomonas reinhardtii, its ability to produce molecular hydrogen under anoxic conditions through the activity of hydrogenases, and the molecular flexibility associated with fermentative metabolism that has only recently been revealed through the analysis of specific mutant strains.
C1 [Grossman, Arthur R.; Catalanotti, Claudia; Yang, Wenqiang; Magneschi, Leonardo] Carnegie Inst Sci, Dept Plant Biol, Stanford, CA 94305 USA.
   [Dubini, Alexandra; Subramanian, Venkataramanan; Posewitz, Matthew C.; Seibert, Michael] Natl Renewable Energy Lab, Golden, CO 80401 USA.
   [Magneschi, Leonardo] Scuola Super Sant Anna, PlantLab, I-5612 Pisa, Italy.
   [Subramanian, Venkataramanan; Posewitz, Matthew C.] Colorado Sch Mines, Dept Chem & Geochem, Golden, CO 80401 USA.
RP Grossman, AR (reprint author), Carnegie Inst Sci, Dept Plant Biol, Stanford, CA 94305 USA.
EM arthurg@stanford.edu
RI dubini, alexandra /A-7252-2016
OI dubini, alexandra /0000-0001-8825-3915
FU Office of Biological and Environmental Research; GTL Program; Office of
   Science, US Department of Energy; National Science Foundation [MCB
   0235878]; US Department of Energy [DE-FG02-07ER64427]; Air Force Office
   of Scientific Research [FA9550-05-1-0365]; Scuola Superiore Sant'Anna
   and Regione Toscana POR OB.2 F.S.E.; National Renewable Energy
   Laboratory under US Department of Energy [DE-AC36-08GO28308]
FX This work was supported by the Office of Biological and Environmental
   Research, GTL Program, Office of Science, US Department of Energy
   (grants to A.R.G., M.C. P. and M.S.), by National Science Foundation
   Grant MCB 0235878 and US Department of Energy Grant DE-FG02-07ER64427
   (to A.R.G.), and by Air Force Office of Scientific Research Grant
   FA9550-05-1-0365 (to M.C.P.). L.M. was supported by Scuola Superiore
   Sant'Anna and Regione Toscana POR OB.2 F.S.E. The work at the National
   Renewable Energy Laboratory was performed under US Department of Energy
   contract number DE-AC36-08GO28308. The costs of publication of this
   article were defrayed in part by the payment of page charges. This
   article must therefore be hereby marked 'advertisement' in accordance
   with 18 U.S.C. Section 1734 solely to indicate this fact.
NR 118
TC 39
Z9 40
U1 1
U2 38
PU WILEY-BLACKWELL
PI MALDEN
PA COMMERCE PLACE, 350 MAIN ST, MALDEN 02148, MA USA
SN 0028-646X
J9 NEW PHYTOL
JI New Phytol.
PY 2011
VL 190
IS 2
BP 279
EP 288
DI 10.1111/j.1469-8137.2010.03534.x
PG 10
WC Plant Sciences
SC Plant Sciences
GA 741KQ
UT WOS:000288863000004
PM 21563367
ER

PT J
AU Martin, F
   Cullen, D
   Hibbett, D
   Pisabarro, A
   Spatafora, JW
   Baker, SE
   Grigoriev, IV
AF Martin, F.
   Cullen, D.
   Hibbett, D.
   Pisabarro, A.
   Spatafora, J. W.
   Baker, S. E.
   Grigoriev, I. V.
TI Sequencing the fungal tree of life
SO NEW PHYTOLOGIST
LA English
DT Letter
DE comparative genomics; DNA sequencing; energy and environment; fungal
   genomics; fungal tree of life; meta-genomics (-transcriptomics);
   mycorrhiza; saprotophs
ID GENOME SEQUENCE; FOREST; ECTOMYCORRHIZAS; COMMUNITIES; MECHANISMS;
   SYMBIOSIS; INSIGHTS; REVEAL; SOIL
C1 [Martin, F.] INRA Nancy, UMR INRA, UHP 1136, F-54280 Champenoux, France.
   [Cullen, D.] USDA, Forest Prod Lab, Madison, WI USA.
   [Hibbett, D.] Clark Univ, Worcester, MA 01610 USA.
   [Pisabarro, A.] Univ Publ Navarra, Dept Agr Prod, Pamplona 31006, Spain.
   [Spatafora, J. W.] Oregon State Univ, Dept Bot & Plant Pathol, Corvallis, OR 97331 USA.
   [Baker, S. E.] Pacific NW Natl Lab, Chem & Biol Proc Dev Grp, Richland, WA 99352 USA.
   [Baker, S. E.; Grigoriev, I. V.] US DOE, Joint Genome Inst, Walnut Creek, CA USA.
RP Martin, F (reprint author), INRA Nancy, UMR INRA, UHP 1136, F-54280 Champenoux, France.
EM fmartin@nancy.inra.fr; ivgrigoriev@lbl.gov
RI Pisabarro, Antonio/K-3622-2014
OI Pisabarro, Antonio/0000-0001-6987-5794
NR 19
TC 45
Z9 46
U1 4
U2 44
PU WILEY-BLACKWELL
PI MALDEN
PA COMMERCE PLACE, 350 MAIN ST, MALDEN 02148, MA USA
SN 0028-646X
J9 NEW PHYTOL
JI New Phytol.
PY 2011
VL 190
IS 4
BP 818
EP 821
DI 10.1111/j.1469-8137.2011.03688.x
PG 4
WC Plant Sciences
SC Plant Sciences
GA 762CJ
UT WOS:000290449600004
PM 21401614
ER

PT J
AU Brosi, GB
   McCulley, RL
   Bush, LP
   Nelson, JA
   Classen, AT
   Norby, RJ
AF Brosi, Glade B.
   McCulley, Rebecca L.
   Bush, Lowell P.
   Nelson, Jim A.
   Classen, Aimee T.
   Norby, Richard J.
TI Effects of multiple climate change factors on the tall fescue-fungal
   endophyte symbiosis: infection frequency and tissue chemistry
SO NEW PHYTOLOGIST
LA English
DT Article
DE alkaloids; climate change; fungal endophyte; plant-microbe symbiosis;
   tall fescue; tissue chemistry
ID ELEVATED CARBON-DIOXIDE; OLD-FIELD ECOSYSTEM; CHEMICAL-COMPOSITION;
   WATER AVAILABILITY; LOLINE ALKALOIDS; PLANT COMMUNITY; SOIL-MOISTURE;
   NITROGEN; CO2; GRASS
AB Climate change (altered CO2, warming, and precipitation) may affect plant-microbial interactions, such as the Lolium arundinaceum-Neotyphodium coenophialum symbiosis, to alter future ecosystem structure and function.
   To assess this possibility, tall fescue tillers were collected from an existing climate manipulation experiment in a constructed old-field community in Tennessee (USA). Endophyte infection frequency (EIF) was determined, and infected (E+) and uninfected (E-) tillers were analysed for tissue chemistry.
   The EIF of tall fescue was higher under elevated CO2 (91% infected) than with ambient CO2 (81%) but was not affected by warming or precipitation treatments. Within E+ tillers, elevated CO2 decreased alkaloid concentrations of both ergovaline and loline, by c. 30%; whereas warming increased loline concentrations 28% but had no effect on ergovaline. Independent of endophyte infection, elevated CO2 reduced concentrations of nitrogen, cellulose, hemicellulose, and lignin.
   These results suggest that elevated CO2, more than changes in temperature or precipitation, may promote this grass-fungal symbiosis, leading to higher EIF in tall fescue in old-field communities. However, as all three climate factors are likely to change in the future, predicting the symbiotic response and resulting ecological consequences may be difficult and dependent on the specific atmospheric and climatic conditions encountered.
C1 [Brosi, Glade B.; McCulley, Rebecca L.; Bush, Lowell P.; Nelson, Jim A.] Univ Kentucky, Dept Plant & Soil Sci, Lexington, KY 40546 USA.
   [Classen, Aimee T.] Univ Tennessee, Dept Ecol & Evolutionary Biol, Knoxville, TN 37996 USA.
   [Norby, Richard J.] Oak Ridge Natl Lab, Div Environm Sci, Oak Ridge, TN 37831 USA.
RP McCulley, RL (reprint author), Univ Kentucky, Dept Plant & Soil Sci, Lexington, KY 40546 USA.
EM rebecca.mcculley@uky.edu
RI Classen, Aimee/C-4035-2008; Norby, Richard/C-1773-2012
OI Classen, Aimee/0000-0002-6741-3470; Norby, Richard/0000-0002-0238-9828
FU Kentucky Agricultural Experiment Station [KY006045]; Forage-Animal
   Production Research Unit of USDA-ARS [58-6440-7-135, 58-6440-8-290];
   College of Agriculture at University of Kentucky, DOE-NICCR
   [08-SC-NICCR-1073]; US Department of Energy, Office of Science
   [DE-FG02-02ER63366]; US DOE [DE-AC05-00OR22725]
FX We thank H. Ji for support in the laboratory and J. Weltzin for
   experimental establishment. Members of the Ecosystem Ecology Laboratory
   group at the University of Kentucky gave helpful comments on an earlier
   draft of this paper. We appreciate the feedback from several anonymous
   reviewers and J.A. Newman. This work was supported by funding from the
   Kentucky Agricultural Experiment Station (KY006045), Specific
   Cooperative Agreements (58-6440-7-135 and 58-6440-8-290) between the
   Forage-Animal Production Research Unit of USDA-ARS and the College of
   Agriculture at University of Kentucky, DOE-NICCR award #08-SC-NICCR-1073
   to RLM, and the US Department of Energy, Office of Science, Biological
   and Environmental Research Program, Grant No. DE-FG02-02ER63366. Work
   was conducted in collaboration with Oak Ridge National Laboratory, which
   is managed by UT Battelle, LLC, for the US DOE under Contract
   DE-AC05-00OR22725.
NR 48
TC 31
Z9 35
U1 2
U2 55
PU WILEY-BLACKWELL
PI HOBOKEN
PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA
SN 0028-646X
J9 NEW PHYTOL
JI New Phytol.
PY 2011
VL 189
IS 3
BP 797
EP 805
DI 10.1111/j.1469-8137.2010.03532.x
PG 9
WC Plant Sciences
SC Plant Sciences
GA 705OO
UT WOS:000286146000016
PM 21070246
ER

PT S
AU Alam, TM
   Jenkins, JE
   Seitz, ME
   Buitrago, CF
   Winey, KI
   Opper, KL
   Baughman, TW
   Wagener, KB
AF Alam, Todd M.
   Jenkins, Janelle E.
   Seitz, Michelle E.
   Buitrago, C. Francisco
   Winey, Karen I.
   Opper, Kathleen L.
   Baughman, Travis W.
   Wagener, Kenneth B.
BE Cheng, HN
   Asakura, T
   English, AD
TI H-1 MAS NMR Spectroscopy of Polyethylene Acrylic Acid Copolymers and
   Ionomers
SO NMR SPECTROSCOPY OF POLYMERS: INNOVATIVE STRATEGIES FOR COMPLEX
   MACROMOLECULES
SE ACS Symposium Series
LA English
DT Proceedings Paper
CT Symposium at the International Chemical Congress of Pacific Basin
   Societies (Pacifichem)
CY DEC 17-21, 2010
CL Honolulu, HI
SP Amer Chem Soc, Div Polymer Chem Inc, Air Force Res Lab, Agilent Technologies, Bruker Corp, Chlorella Ind Co Ltd, Japan Med Mat Co, JOEL Ltd, MR Resources, Natl Sci Fdn, Div Mat Res, New Era Enterprises, REC Mat Inc
ID SOLID-STATE; SPECTRA; CRYSTALLIZATION; POLYOLEFINS; TEMPERATURE;
   THERMOMETER; MORPHOLOGY; DYNAMICS; EXCHANGE; PRECISE
AB High speed solid-state H-1 MAS NMR spectroscopy has been used to characterize a series of poly(ethylene-co-acrylic acid) P(E-AA) materials where the distributions of the pendant carboxylic acid group along the polymer backbone are precisely controlled. Ionomers obtained from partial neutralization of the carboxylic acid within these P(E-AA) materials with Zn2+ or Li+ were also investigated. Using a combination of 1D H-1 MAS NMR and 2D H-1 MAS NMR double quantum (DQ) and NOESY correlation experiments, details about the local P(E-AA) structure were obtained. The influence of precise versus random spacing of the carboxylic acid and the impact of Li- and Zn-neutralization on the polymer structure is discussed.
C1 [Alam, Todd M.; Jenkins, Janelle E.] Sandia Natl Labs, Elect & Nanostructured Mat, POB 5800, Albuquerque, NM 87185 USA.
   [Seitz, Michelle E.; Winey, Karen I.] Univ Pennsylvania, Dept Mat Sci, Dept Chem & Biomol Engn, Philadelphia, PA 19104 USA.
   [Buitrago, C. Francisco] Univ Pennsylvania, Dept Chem & Biomol Engn, Philadelphia, PA 19104 USA.
   [Opper, Kathleen L.; Baughman, Travis W.; Wagener, Kenneth B.] Univ Florida, Dept Chem, Gainesville, FL 32611 USA.
RP Alam, TM (reprint author), Sandia Natl Labs, Elect & Nanostructured Mat, POB 5800, Albuquerque, NM 87185 USA.
EM tmalam@sandia.gov
FU U.S. Department of Energy's National Nuclear Security Administration
   [DE-AC04-94AL85000]; Sandia's LDRD program; National Science Foundation
   Polymers Program [DMR 0549116]
FX Sandia National Laboratories is a multi-program laboratory operated by
   Sandia Corporation, a wholly owned subsidiary of Lockheed Martin
   Company, for the U.S. Department of Energy's National Nuclear Security
   Administration under contract DE-AC04-94AL85000. The NMR portion of this
   research was funded entirely through Sandia's LDRD program. KIW
   acknowledges funding from the National Science Foundation Polymers
   Program, Grant DMR 0549116.
NR 24
TC 2
Z9 2
U1 1
U2 4
PU AMER CHEMICAL SOC
PI WASHINGTON
PA 1155 SIXTEENTH ST NW, WASHINGTON, DC 20036 USA
SN 0097-6156
BN 978-0-8412-2667-8
J9 ACS SYM SER
JI ACS Symp. Ser.
PY 2011
VL 1077
BP 115
EP +
PG 3
WC Polymer Science; Spectroscopy
SC Polymer Science; Spectroscopy
GA BDE75
UT WOS:000312965300007
ER

PT S
AU Hunt, MA
   Villar-Rodil, S
   Gomez-Fatou, MA
   Shin, ID
   Schilling, FC
   Tonelli, AE
AF Hunt, M. A.
   Villar-Rodil, S.
   Gomez-Fatou, M. A.
   Shin, I. D.
   Schilling, F. C.
   Tonelli, A. E.
BE Cheng, HN
   Asakura, T
   English, AD
TI C-13-NMR Observed Conformations and Motions of Neat Liquid and
   Crystalline n-Hexatriacontane and as a Guest in the Narrow Channels of
   Its Inclusion Compound Formed with alpha-Cyclodextrin
SO NMR SPECTROSCOPY OF POLYMERS: INNOVATIVE STRATEGIES FOR COMPLEX
   MACROMOLECULES
SE ACS Symposium Series
LA English
DT Proceedings Paper
CT Symposium at the International Chemical Congress of Pacific Basin
   Societies (Pacifichem)
CY DEC 17-21, 2010
CL Honolulu, HI
SP Amer Chem Soc, Div Polymer Chem Inc, Air Force Res Lab, Agilent Technologies, Bruker Corp, Chlorella Ind Co Ltd, Japan Med Mat Co, JOEL Ltd, MR Resources, Natl Sci Fdn, Div Mat Res, New Era Enterprises, REC Mat Inc
ID ISOLATED POLYETHYLENE CHAINS; MOLECULAR-MOTION; SOLID-STATE; MOBILITY;
   ALKANES
AB A non-covalently bonded inclusion compound (IC) was formed between a 36 carbon guest n-alkane, hexatriacontane (HTC), and the host alpha-cyclodextrin (alpha-CD) and observed by solid-state C-13-NMR, as were neat HTC in both its liquid melt and in its crystallline solid. Based on the number and frequencies of observed C-13 resonances, HTC in its neat crystals is restricted to the fully extended all trans conformation, while in the melt HTC chains are experiencing rapid inter-conversions between all possible conformations containing trans and gauche bonds. The spin-lattice relax-ation times, T-1(C-13), observed for interior CH2 carbons in crystalline HTC are similar to 500 s. and for the molten liquid are 1-3 s. In the crystal HTC chains experience virtually no similar to 100 MHz motions, while molten HTC chains are efficiently moving at both this and much higher frequencies, leading to an over two orders of magnitude decrease in HTC spin-lattice relaxation times. While the narrow channels (similar to 0.5 nm) of its alpha-CD-IC largely restrict the HTC chains to the all-trans conformation, the T-1(C-13) relaxation times of its interior CH2 carbons range from 1-4 s at temperatures from -30 to 85 degrees C. In other words, even though the conformations of HTC chains in the narrow alpha-CD-IC channels are severely restricted compared to those of neat molten HTC chains, they are also experiencing efficient similar to 100 MHz motions that lead to virtually identical T-1(C-13)s in both environments. Here we attempt to identify similarities and differences between the types, length-scales, and cooperativities of the motions experienced by HTC chains in the neat melt and in the narrow crystalline channels of its alpha-CD-IC.
C1 [Hunt, M. A.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA.
   [Villar-Rodil, S.] CSIC, Natl Inst Coal INCAR, Oviedo, Spain.
   [Gomez-Fatou, M. A.] CSIC, Inst Sci & Technol Polymers ICTP, Dept Polymer Phys & Engn, Madrid, Spain.
   [Shin, I. D.] Campbell Univ, Coll Pharm & Hlth Sci, Buies Creek, NC 27506 USA.
   [Tonelli, A. E.] North Carolina State Univ, Fiber Polymer Sci, Raleigh, NC 27695 USA.
RP Hunt, MA (reprint author), Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA.
EM alan_tonelli@ncsu.edu
RI Villar-Rodil, Silvia/L-1602-2014; GOMEZ-FATOU RODRIGUEZ,
   MARIAN/C-9900-2012
OI Villar-Rodil, Silvia/0000-0002-5832-9971; GOMEZ-FATOU RODRIGUEZ,
   MARIAN/0000-0002-0212-0634
NR 13
TC 0
Z9 0
U1 1
U2 2
PU AMER CHEMICAL SOC
PI WASHINGTON
PA 1155 SIXTEENTH ST NW, WASHINGTON, DC 20036 USA
SN 0097-6156
BN 978-0-8412-2667-8
J9 ACS SYM SER
JI ACS Symp. Ser.
PY 2011
VL 1077
BP 265
EP +
PG 4
WC Polymer Science; Spectroscopy
SC Polymer Science; Spectroscopy
GA BDE75
UT WOS:000312965300016
ER

PT S
AU Wanke, MC
   Lee, M
   Norquist, CD
   Cich, MJ
   Grine, AD
   Fuller, CT
   Reno, JL
AF Wanke, Michael C.
   Lee, Mark
   Norquist, Christopher D.
   Cich, Michael J.
   Grine, Albert D.
   Fuller, Chuck T.
   Reno, John L.
BE Belyanin, AA
   Smowton, PM
TI Monolithically Integrated THz Transceivers
SO NOVEL IN-PLANE SEMICONDUCTOR LASERS X
SE Proceedings of SPIE
LA English
DT Proceedings Paper
CT Conference on Novel In-Plane Semiconductor Lasers X
CY JAN 25-28, 2011
CL San Francisco, CA
SP SPIE
DE Quantum Cascade Laser; Terahertz; Transceivers; Heterodyne Receiver
ID QUANTUM-CASCADE LASERS; SCHOTTKY DIODE; INJECTION
AB We describe a monolithically integrated THz transceiver consisting of a Schottky diode embedded into a THz quantum cascade laser (QCL) waveguide. Besides functioning as a heterodyne receiver for externally incident radiation, the device is a useful tool for characterizing the performance and dynamics of the QCL. Here we present an overview of the device, demonstrate receiver operation, and present laser dynamics measurements especially related to feedback of the QCL's emission due to retroreflections.
C1 [Wanke, Michael C.; Lee, Mark; Norquist, Christopher D.; Cich, Michael J.; Fuller, Chuck T.; Reno, John L.] Sandia Natl Labs, Albuquerque, NM 87185 USA.
RP Wanke, MC (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA.
EM mcwanke@sandia.gov
NR 21
TC 1
Z9 1
U1 0
U2 0
PU SPIE-INT SOC OPTICAL ENGINEERING
PI BELLINGHAM
PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA
SN 0277-786X
BN 978-0-81948-490-1
J9 PROC SPIE
PY 2011
VL 7953
AR 79530S
DI 10.1117/12.876800
PG 12
WC Optics; Physics, Applied
SC Optics; Physics
GA BYF14
UT WOS:000298370100020
ER

PT J
AU Singh, S
   Jain, PK
   Rizwan-uddin
AF Singh, Suneet
   Jain, Prashant K.
   Rizwan-uddin
TI Finite integral transform method to solve asymmetric heat conduction in
   a multilayer annulus with time-dependent boundary conditions
SO NUCLEAR ENGINEERING AND DESIGN
LA English
DT Article
ID DIMENSIONAL COMPOSITE SLAB; TRANSIENT ANALYTICAL SOLUTION; TEMPERATURE
   MODES; ANALYTIC APPROACH; UNSTEADY; CYLINDER
AB The separation of variables (SOV) method has recently been applied to solve time-dependent heat conduction problem in a multilayer annulus. It is observed that the transverse (radial) eigenvalues for the solution in polar (r-theta) coordinate system are always real numbers (unlike in the case of similar multidimensional Cartesian problems where they may be imaginary) allowing one to obtain the solution analytically. However, the SOV method cannot be applied when the boundary conditions and/or the source terms are time-dependent, for example, in a nuclear fuel rod subjected to time-dependent boundaries or heat sources. In this paper, we present an alternative approach using the finite integral transform method to solve the asymmetric heat conduction problem in a multilayer annulus with time-dependent boundary conditions and/or heat sources. An eigenfunction expansion approach satisfying periodic boundary condition in the angular direction is used. After integral transformation and subsequent weighted summation over the radial layers, partial derivative with respect to r-variable is eliminated and, first order ordinary differential equations (ODEs) are formed for the transformed temperatures. Solutions of ODEs are then inverted to obtain the temperature distribution in each layer. Since the proposed solution requires the same eigenfunctions as those in the similar problem with time-independent sources and/or boundary conditions a problem solved using the SOV method-it is also "free" from imaginary eigenvalues. (C) 2010 Elsevier B.V. All rights reserved.
C1 [Jain, Prashant K.] Oak Ridge Natl Lab, Reactor & Nucl Syst Div, Oak Ridge, TN 37831 USA.
   [Singh, Suneet] Indian Inst Technol, Bombay, Maharashtra, India.
   [Rizwan-uddin] Univ Illinois, Urbana, IL 61801 USA.
RP Jain, PK (reprint author), Oak Ridge Natl Lab, Reactor & Nucl Syst Div, 1 Bethel Valley Rd, Oak Ridge, TN 37831 USA.
EM jainpk@ornl.gov
OI Singh, Suneet/0000-0003-4572-9332
NR 18
TC 15
Z9 17
U1 1
U2 7
PU ELSEVIER SCIENCE SA
PI LAUSANNE
PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND
SN 0029-5493
J9 NUCL ENG DES
JI Nucl. Eng. Des.
PD JAN
PY 2011
VL 241
IS 1
BP 144
EP 154
DI 10.1016/j.nucengdes.2010.10.010
PG 11
WC Nuclear Science & Technology
SC Nuclear Science & Technology
GA 717ME
UT WOS:000287049900017
ER

PT J
AU Oh, CH
   Kim, ES
AF Oh, Chang H.
   Kim, Eung S.
TI Air-ingress analysis: Part 1. Theoretical approach
SO NUCLEAR ENGINEERING AND DESIGN
LA English
DT Article
ID LOCK-EXCHANGE
AB Idaho National Laboratory (INL), under the auspices of the U.S. Department of Energy (DOE), is performing research and development that focuses on key phenomena important during potential scenarios that may occur in very high temperature gas-cooled reactors (VHTRs). Phenomena identification and ranking studies to date have ranked an air-ingress event, following on the heels of a VHTR depressurization, as important with regard to core safety. Consequently, the development of advanced air-ingress-related models and verification and validation data are a very high priority.
   Following a loss of coolant and system depressurization incident, air will enter the core of the VHTR through the break, possibly causing oxidation of the graphite core and reflector graphite structure. Simple core and plant models indicate that, under certain circumstances, the oxidation may proceed at an elevated rate with additional heat generated from the oxidation reaction itself. Under postulated conditions of fluid flow and temperature, excessive degradation of lower plenum graphite caused by graphite oxidation can lead to a loss of mechanical strength. Excessive oxidation of core graphite can also lead to a release of fission products into the confinement, which could be detrimental to reactor safety. Analytical models developed in this study will improve our understanding of this phenomenon.
   This paper presents two sets of analytical models for the qualitative assessment of the air-ingress phenomena. The results from the analytical models are compared with results of the computational fluid dynamic models (CFD) in the subsequent paper. The analytical models agree well with those CFD results. (C) 2010 Elsevier B.V. All rights reserved.
C1 [Oh, Chang H.; Kim, Eung S.] Idaho Natl Lab, Idaho Falls, ID 83415 USA.
RP Oh, CH (reprint author), Idaho Natl Lab, POB 1625, Idaho Falls, ID 83415 USA.
EM Chang.Oh@inl.gov
FU agency of the U.S. Government; Department of Energy under DOE Idaho
   Operations Office [DE-AC07-99ID13727]
FX This information was prepared as an account of work sponsored by an
   agency of the U.S. Government. Neither the U.S. Government nor any
   agency thereof, nor any of their employees, makes any warranty, express
   or implied, or assumes any legal liability or responsibility for the
   accuracy, completeness, or usefulness of any information, apparatus,
   product, or process disclosed, or represents that its use would not
   infringe privately owned rights. References herein to any specific
   commercial product, process, or service by trade name, trademark,
   manufacturer, or otherwise, does not necessarily constitute or imply its
   endorsement, recommendation, or favoring by the U.S. Government or any
   agency thereof. The views and opinions of authors expressed herein do
   not necessarily state or reflect those of the U.S. Government or any
   agency thereof.; This work was supported through the Department of
   Energy's NGNP Project under DOE Idaho Operations Office Contract
   DE-AC07-99ID13727.
NR 9
TC 9
Z9 9
U1 1
U2 3
PU ELSEVIER SCIENCE SA
PI LAUSANNE
PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND
SN 0029-5493
J9 NUCL ENG DES
JI Nucl. Eng. Des.
PD JAN
PY 2011
VL 241
IS 1
BP 203
EP 212
DI 10.1016/j.nucengdes.2010.05.064
PG 10
WC Nuclear Science & Technology
SC Nuclear Science & Technology
GA 717ME
UT WOS:000287049900024
ER

PT J
AU Martin, RP
   Nutt, WT
AF Martin, Robert P.
   Nutt, William T.
TI Perspectives on the application of order-statistics in best-estimate
   plus uncertainty nuclear safety analysis
SO NUCLEAR ENGINEERING AND DESIGN
LA English
DT Article
ID SETTING TOLERANCE LIMITS; COMPUTER CODES; OUTPUTS; NUTT,W.T.
AB The application of order-statistics in best-estimate plus uncertainty nuclear safety analysis has received a considerable amount of attention from methodology practitioners, regulators, and academia. At the root of the debate are two questions: (1) what is an appropriate quantitative interpretation of "high level of probability" in regulatory language appearing in the LOCA rule, 10 CFR 50.46 and (2) how best to mathematically characterize the multi-variate case. An original derivation is offered to provide a quantitative basis for "high level of probability." At root of the second question is whether one should recognize a probability statement based on the tolerance region method of Wald and Guba, et al., for multi-variate problems, one explicitly based on the regulatory limits, best articulated in the Wallis-Nutt "Testing Method", or something else entirely.
   This paper reviews the origins of the different positions, key assumptions, limitations, and relationship to addressing acceptance criteria. It presents a mathematical interpretation of the regulatory language, including a complete derivation of uni-variate order-statistics (as credited in AREVA's Realistic Large Break LOCA methodology) and extension to multi-variate situations. Lastly, it provides recommendations for LOCA applications, endorsing the "Testing Method" and addressing acceptance methods allowing for limited sample failures. (C) 2010 Elsevier B.V. All rights reserved.
C1 [Martin, Robert P.] AREVA NP Inc, Lynchburg, VA USA.
   [Nutt, William T.] Nucl Safety Anal Serv, Seattle, WA 98109 USA.
   [Martin, Robert P.] Idaho Natl Lab, Idaho Falls, ID 83415 USA.
RP Martin, RP (reprint author), AREVA NP Inc, 3315 Old Forest Rd, Lynchburg, VA USA.
EM smsrpm@owt.com
NR 33
TC 8
Z9 8
U1 0
U2 2
PU ELSEVIER SCIENCE SA
PI LAUSANNE
PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND
SN 0029-5493
J9 NUCL ENG DES
JI Nucl. Eng. Des.
PD JAN
PY 2011
VL 241
IS 1
BP 274
EP 284
DI 10.1016/j.nucengdes.2010.10.034
PG 11
WC Nuclear Science & Technology
SC Nuclear Science & Technology
GA 717ME
UT WOS:000287049900031
ER

PT J
AU Khericha, ST
AF Khericha, S. T.
TI A blueprint for GNEP advanced burner reactor startup fuel fabrication
   facility
SO NUCLEAR ENGINEERING AND DESIGN
LA English
DT Article
AB The purpose of this article is to identify the requirements and issues associated with design of GNEP Advanced Burner Reactor Fuel Facility. The report was prepared in support of providing data for preparation of a NEPA Environmental Impact Statement in support the U.S. Department of Energy (DOE) Global Nuclear Energy Partnership (GNEP). One of the GNEP objectives was to reduce the inventory of long lived actinide from the light water reactor (LWR) spent fuel. The LWR spent fuel contains Plutonium (Pu)-239 and other transuranics (TRU) such as Americium-241. One of the options is to transmute or burn these actinides in fast neutron spectra as well as generate the electricity. A sodium-cooled Advanced Recycling Reactor (ARR) concept was proposed to achieve this goal. However, fuel with relatively high TRU content has not been used in the fast reactor. To demonstrate the utilization of TRU fuel in a fast reactor, an Advanced Burner Reactor (ABR) prototype of ARR was proposed, which would necessarily be started up using weapons grade (WG) Pu fuel. The WG Pu is distinguished by relatively highest proportions of Pu-239 and lesser amount of other actinides. The WG Pu was assumed to be used as the startup fuel along with TRU fuel in lead test assemblies. Because such fuel is not currently being produced in the US, a new facility (or new capability in an existing facility) was being considered for fabrication of WG Pu fuel for the ABR. It was estimated that the facility will provide the startup fuel for 10-15 years and would take 3-5 years to construct. (C) 2010 Published by Elsevier B.V.
C1 Idaho Natl Lab, Idaho Falls, ID 83415 USA.
RP Khericha, ST (reprint author), Idaho Natl Lab, MS 3850,POB 1625, Idaho Falls, ID 83415 USA.
EM soli.khericha@inl.gov
NR 15
TC 0
Z9 0
U1 0
U2 1
PU ELSEVIER SCIENCE SA
PI LAUSANNE
PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND
SN 0029-5493
J9 NUCL ENG DES
JI Nucl. Eng. Des.
PD JAN
PY 2011
VL 241
IS 1
BP 386
EP 394
DI 10.1016/j.nucengdes.2010.10.016
PG 9
WC Nuclear Science & Technology
SC Nuclear Science & Technology
GA 717ME
UT WOS:000287049900042
ER

PT J
AU Casper, TA
   Meyer, WH
   Jackson, GL
   Luce, TC
   Hyatt, AW
   Humphreys, DA
   Turco, F
AF Casper, T. A.
   Meyer, W. H.
   Jackson, G. L.
   Luce, T. C.
   Hyatt, A. W.
   Humphreys, D. A.
   Turco, F.
TI Validation of the thermal transport model used for ITER startup scenario
   predictions with DIII-D experimental data
SO NUCLEAR FUSION
LA English
DT Article
ID TOKAMAKS
AB Control simulations of ITER startup using 2D free-boundary equilibrium and 1D transport codes rely on accurate predictions of the electron and ion temperature profiles that determine the electrical conductivity and pressure profiles during the current rise. We present results of validation studies that apply the transport model used by the ITER team to DIII-D discharge evolution and compare predictions with data from similarity experiments. Results presented here detail difficulties and sensitivities associated with the modelling of time-dependent current profile evolution required to asses performance of the poloidal-field coil system and controllers on ITER.
C1 [Casper, T. A.; Meyer, W. H.] Lawrence Livermore Natl Lab, Livermore, CA USA.
   [Jackson, G. L.; Luce, T. C.; Hyatt, A. W.; Humphreys, D. A.] Gen Atom Co, San Diego, CA 92186 USA.
   [Turco, F.] Oak Ridge Associated Univ, Oak Ridge, TN USA.
RP Casper, TA (reprint author), ITER Org, Route Vinon Verdon, F-13115 St Paul Les Durance, France.
EM thomas.casper@iter.org
FU US Department of Energy [DE-AC52-07NA27344, DE-FC02-04ER54698]
FX This work has been performed under the auspices of the US Department of
   Energy under Contracts DE-AC52-07NA27344 and DE-FC02-04ER54698.
NR 20
TC 11
Z9 11
U1 0
U2 1
PU INT ATOMIC ENERGY AGENCY
PI VIENNA
PA WAGRAMERSTRASSE 5, PO BOX 100, A-1400 VIENNA, AUSTRIA
SN 0029-5515
J9 NUCL FUSION
JI Nucl. Fusion
PD JAN
PY 2011
VL 51
IS 1
AR 013001
DI 10.1088/0029-5515/51/1/013001
PG 9
WC Physics, Fluids & Plasmas
SC Physics
GA 703QA
UT WOS:000285992900002
ER

PT J
AU Ku, LP
   Boozer, H
AF Ku, L. P.
   Boozer, A. H.
TI New classes of quasi-helically symmetric stellarators
SO NUCLEAR FUSION
LA English
DT Article
ID EQUILIBRIA; TRANSPORT; STABILITY; PLASMAS; NCSX
AB New classes of quasi-helically symmetric stellarators with aspect ratios <= 10 have been found which are stable to the perturbation of magnetohydrodynamic modes at plasma pressures of practical interest. These configurations have large rotational transform and good quality of flux surfaces. Characteristics of some selected examples are discussed in detail. The feasibility of using modular coils for these stellarators has been investigated. It is shown that practical designs for modular coils can be achieved.
C1 [Ku, L. P.] Princeton Univ, Princeton Plasma Phys Lab, Princeton, NJ 08543 USA.
   [Boozer, A. H.] Columbia Univ, Dept Appl Phys & Appl Math, New York, NY 10027 USA.
RP Ku, LP (reprint author), Princeton Univ, Princeton Plasma Phys Lab, Princeton, NJ 08543 USA.
EM lpku@pppl.gov
FU US Department of Energy [ER54333, DE-AC02-09CH11466]
FX This work was supported by the US Department of Energy through the grant
   ER54333 to Columbia University and the contract DE-AC02-09CH11466 to the
   Princeton Plasma Physics Laboratory. We have benefited immensely by
   being able to use many computer codes made available to us in this work.
   We are indebted to W. A. Cooper, S. P. Hirshman, W. Kernbichler, P.
   Merkel, A. Reiman, R. Sanchez, R. White and other authors and co-authors
   of VMEC, BOOTSJ, PIES, DKES, NEO, ORBIT, TERPSICHORE, COBRA and NESCOIL
   for their efforts and generosity.
NR 21
TC 2
Z9 2
U1 1
U2 9
PU IOP PUBLISHING LTD
PI BRISTOL
PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND
SN 0029-5515
EI 1741-4326
J9 NUCL FUSION
JI Nucl. Fusion
PD JAN
PY 2011
VL 51
IS 1
AR 013004
DI 10.1088/0029-5515/51/1/013004
PG 9
WC Physics, Fluids & Plasmas
SC Physics
GA 703QA
UT WOS:000285992900005
ER

PT J
AU Soukhanovskii, VA
   Ahn, JW
   Bell, RE
   Gates, DA
   Gerhardt, S
   Kaita, R
   Kolemen, E
   LeBlanc, BP
   Maingi, R
   Makowski, M
   Maqueda, R
   McLean, AG
   Menard, JE
   Mueller, D
   Paul, SF
   Raman, R
   Roquemore, AL
   Ryutov, DD
   Sabbagh, SA
   Scott, HA
AF Soukhanovskii, V. A.
   Ahn, J-W.
   Bell, R. E.
   Gates, D. A.
   Gerhardt, S.
   Kaita, R.
   Kolemen, E.
   LeBlanc, B. P.
   Maingi, R.
   Makowski, M.
   Maqueda, R.
   McLean, A. G.
   Menard, J. E.
   Mueller, D.
   Paul, S. F.
   Raman, R.
   Roquemore, A. L.
   Ryutov, D. D.
   Sabbagh, S. A.
   Scott, H. A.
TI Taming the plasma-material interface with the 'snowflake' divertor in
   NSTX
SO NUCLEAR FUSION
LA English
DT Letter
ID SPHERICAL TORUS EXPERIMENT; TIME EQUILIBRIUM RECONSTRUCTION; H-MODE
   DISCHARGES; ASDEX UPGRADE; DIII-D; DETACHMENT; TOKAMAK; POWER
AB Steady-state handling of divertor heat flux is a critical issue for ITER and future conventional and spherical tokamaks with compact high-power density divertors. A novel 'snowflake' divertor (SFD) configuration was theoretically predicted to have significant magnetic geometry benefits for divertor heat flux mitigation, such as an increased plasma-wetted area and a higher divertor volume available for volumetric power and momentum loss processes, as compared with the standard divertor. Both a significant divertor peak heat flux reduction and impurity screening have been achieved simultaneously with core H-mode confinement in discharges with the SFD using only a minimal set of poloidal field coils.
C1 [Soukhanovskii, V. A.; Makowski, M.; Ryutov, D. D.; Scott, H. A.] Lawrence Livermore Natl Lab, Livermore, CA 94551 USA.
   [Ahn, J-W.; Maingi, R.; McLean, A. G.] Oak Ridge Inst Sci & Educ, Oak Ridge, TN 37831 USA.
   [Bell, R. E.; Gates, D. A.; Gerhardt, S.; Kaita, R.; Kolemen, E.; LeBlanc, B. P.; Menard, J. E.; Mueller, D.; Paul, S. F.; Roquemore, A. L.] Princeton Plasma Phys Lab, Princeton, NJ 08543 USA.
   [Maqueda, R.] Nova Photon Inc, Princeton, NJ 08540 USA.
   [Raman, R.] Univ Washington, Seattle, WA USA.
   [Sabbagh, S. A.] Columbia Univ, New York, NY 10027 USA.
RP Soukhanovskii, VA (reprint author), Lawrence Livermore Natl Lab, Livermore, CA 94551 USA.
EM soukhanovskii2@llnl.gov
RI Sabbagh, Steven/C-7142-2011; 
OI Menard, Jonathan/0000-0003-1292-3286
NR 31
TC 48
Z9 48
U1 3
U2 15
PU IOP PUBLISHING LTD
PI BRISTOL
PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND
SN 0029-5515
J9 NUCL FUSION
JI Nucl. Fusion
PD JAN
PY 2011
VL 51
IS 1
AR 012001
DI 10.1088/0029-5515/51/1/012001
PG 4
WC Physics, Fluids & Plasmas
SC Physics
GA 703QA
UT WOS:000285992900001
ER

PT J
AU Thomsen, K
   Butzek, M
   Gallmeier, F
   Wolters, J
AF Thomsen, K.
   Butzek, M.
   Gallmeier, F.
   Wolters, J.
TI A case for a SINQ-type cannelloni target at the ESS power level
SO NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION A-ACCELERATORS
   SPECTROMETERS DETECTORS AND ASSOCIATED EQUIPMENT
LA English
DT Article
DE Solid state; Spallation target; Water cooled; Neutron production; High
   power
AB In the following short article preliminary results concerning the high-power suitability of a solid-state target cooled by water as in SINQ are reported as available by the summer of 2010 The assessment warrants further and more detailed studies into an approach that appears to combine in an ideal way design maturity ample positive operational experience reliability upgradability and minimum hazards and risks with acceptable neutron production (C) 2010 Elsevier B V All rights reserved
C1 [Thomsen, K.] Paul Scherrer Inst, CH-5232 Villigen, Switzerland.
   [Butzek, M.; Wolters, J.] Forschungszentrum Julich, D-52425 Julich, Germany.
   [Gallmeier, F.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA.
RP Thomsen, K (reprint author), Paul Scherrer Inst, CH-5232 Villigen, Switzerland.
RI Thomsen, Knud/I-2907-2012
FU European Community [FP7/2007-2013, 202247]
FX Part of the research leading to these results has received funding from
   the European Community s Seventh Framework Programme (FP7/2007-2013)
   under Grant agreement no 202247 NeutronSourceESS Extensive and inspiring
   discussions with many colleagues from a large number of institutions
   collaborating with the ESS-PP study are gratefully acknowledged Valuable
   comments on an earlier draft have been made by several colleagues at PSI
   Special thanks go to F Heinrich and to G Heidenreich actually the father
   of the cannelloni targets in SINQ and who contributed most substantially
   to the content of this paper
NR 9
TC 4
Z9 4
U1 0
U2 3
PU ELSEVIER SCIENCE BV
PI AMSTERDAM
PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
SN 0168-9002
J9 NUCL INSTRUM METH A
JI Nucl. Instrum. Methods Phys. Res. Sect. A-Accel. Spectrom. Dect. Assoc.
   Equip.
PD JAN 1
PY 2011
VL 625
IS 1
BP 5
EP 10
DI 10.1016/j.nima.2010.10.017
PG 6
WC Instruments & Instrumentation; Nuclear Science & Technology; Physics,
   Nuclear; Physics, Particles & Fields
SC Instruments & Instrumentation; Nuclear Science & Technology; Physics
GA 696HL
UT WOS:000285432400002
ER

PT J
AU Argyriades, J
   Arnold, R
   Augier, C
   Baker, J
   Barabash, AS
   Bongrand, M
   Broudin-Bay, G
   Brudanin, VB
   Caffrey, AJ
   Cebrian, S
   Chapon, A
   Chauveau, E
   Dafni, T
   Daraktchieva, Z
   Diaz, J
   Durand, D
   Egorov, VG
   Evans, JJ
   Fatemi-Ghomi, N
   Flack, R
   Basharina-Freshville, A
   Fushimi, KI
   Garrido, X
   Gomez, H
   Guillon, B
   Holin, A
   Holy, K
   Horkley, JJ
   Hubert, P
   Hugon, C
   Iguaz, FJ
   Irastorza, IG
   Ishihara, N
   Jackson, CM
   Jullian, S
   Kanamaru, S
   Kauer, M
   Kochetov, OI
   Konovalov, SI
   Kovalenko, VE
   Lalanne, D
   Lang, K
   Lemiere, Y
   Lutter, G
   Luzon, G
   Mamedov, F
   Marquet, C
   Martin-Albo, J
   Mauger, F
   Monrabal, F
   Nachab, A
   Nasteva, I
   Nemchenok, IB
   Nguyen, CH
   Nova, F
   Novella, P
   Ohsumi, H
   Pahlka, RB
   Perrot, F
   Piquemal, F
   Povinec, PP
   Richards, B
   Ricol, JS
   Riddle, CL
   Rodriguez, A
   Saakyan, R
   Sarazin, X
   Sedgbeer, JK
   Serra, L
   Simard, L
   Simkovic, F
   Shitov, YA
   Smolnikov, AA
   Soldner-Rembold, S
   Stekl, I
   Sugaya, Y
   Sutton, CS
   Szklarz, G
   Tamagawa, Y
   Thomas, J
   Thompson, R
   Timkin, VV
   Tretyak, VI
   Tretyak, VI
   Umatov, VI
   Vala, L
   Vanyushin, IA
   Vasiliev, R
   Vorobel, V
   Vylov, T
   Waters, D
   Yahlali, N
   Zukauskas, A
AF Argyriades, J.
   Arnold, R.
   Augier, C.
   Baker, J.
   Barabash, A. S.
   Bongrand, M.
   Broudin-Bay, G.
   Brudanin, V. B.
   Caffrey, A. J.
   Cebrian, S.
   Chapon, A.
   Chauveau, E.
   Dafni, Th
   Daraktchieva, Z.
   Diaz, J.
   Durand, D.
   Egorov, V. G.
   Evans, J. J.
   Fatemi-Ghomi, N.
   Flack, R.
   Basharina-Freshville, A.
   Fushimi, K-I
   Garrido, X.
   Gomez, H.
   Guillon, B.
   Holin, A.
   Holy, K.
   Horkley, J. J.
   Hubert, Ph
   Hugon, C.
   Iguaz, F. J.
   Irastorza, I. G.
   Ishihara, N.
   Jackson, C. M.
   Jullian, S.
   Kanamaru, S.
   Kauer, M.
   Kochetov, O. I.
   Konovalov, S. I.
   Kovalenko, V. E.
   Lalanne, D.
   Lang, K.
   Lemiere, Y.
   Lutter, G.
   Luzon, G.
   Mamedov, F.
   Marquet, Ch
   Martin-Albo, J.
   Mauger, F.
   Monrabal, F.
   Nachab, A.
   Nasteva, I.
   Nemchenok, I. B.
   Nguyen, C. H.
   Nova, F.
   Novella, P.
   Ohsumi, H.
   Pahlka, R. B.
   Perrot, F.
   Piquemal, F.
   Povinec, P. P.
   Richards, B.
   Ricol, J. S.
   Riddle, C. L.
   Rodriguez, A.
   Saakyan, R.
   Sarazin, X.
   Sedgbeer, J. K.
   Serra, L.
   Simard, L.
   Simkovic, F.
   Shitov, Yu A.
   Smolnikov, A. A.
   Soldner-Rembold, S.
   Stekl, I.
   Sugaya, Y.
   Sutton, C. S.
   Szklarz, G.
   Tamagawa, Y.
   Thomas, J.
   Thompson, R.
   Timkin, V. V.
   Tretyak, V. I.
   Tretyak, Vl I.
   Umatov, V. I.
   Vala, L.
   Vanyushin, I. A.
   Vasiliev, R.
   Vorobel, V.
   Vylov, Ts
   Waters, D.
   Yahlali, N.
   Zukauskas, A.
TI Spectral modeling of scintillator for the NEMO-3 and SuperNEMO detectors
SO NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION A-ACCELERATORS
   SPECTROMETERS DETECTORS AND ASSOCIATED EQUIPMENT
LA English
DT Article
DE Scintillation; Photomultiplier; Plastic scintillators; Optical photon
   transport; GEANT 4; Double beta decay
ID DOUBLE-BETA DECAY; MO-100; CODE
AB We have constructed a GEANT4-based detailed software model of photon transport in plastic sontillator blocks and have used it to study the NEMO-3 and SuperNEMO calorimeters employed in experiments designed to search for neutnnoless double beta decay We compare our simulations to measurements using conversion electrons from a calibration source of (BI)-B-207 and show that the agreement is improved if wavelength-dependent properties of the calorimeter are taken into account In this article we briefly describe our modeling approach and results of our studies (C) 2010 Elsevier B V All rights reserved
C1 [Lang, K.; Pahlka, R. B.] Univ Texas Austin, Dept Phys, Austin, TX 78712 USA.
   [Argyriades, J.; Augier, C.; Bongrand, M.; Broudin-Bay, G.; Garrido, X.; Jullian, S.; Lalanne, D.; Sarazin, X.; Simard, L.; Szklarz, G.] Univ Paris 11, CNRS, LAL, IN2P3, F-91405 Orsay, France.
   [Arnold, R.; Kovalenko, V. E.] Univ Strasbourg, IPHC, CNRS, IN2P3, F-67037 Strasbourg, France.
   [Baker, J.; Caffrey, A. J.; Horkley, J. J.; Riddle, C. L.] INL, Idaho Falls, ID 83415 USA.
   [Barabash, A. S.; Konovalov, S. I.; Umatov, V. I.; Vanyushin, I. A.] Inst Theoret & Expt Phys, Moscow 117259, Russia.
   [Brudanin, V. B.; Egorov, V. G.; Kochetov, O. I.; Kovalenko, V. E.; Nemchenok, I. B.; Shitov, Yu A.; Smolnikov, A. A.; Timkin, V. V.; Tretyak, V. I.; Vasiliev, R.; Vylov, Ts] Joint Inst Nucl Res, Dubna 141980, Russia.
   [Cebrian, S.; Dafni, Th; Gomez, H.; Iguaz, F. J.; Irastorza, I. G.; Luzon, G.; Rodriguez, A.] Univ Zaragoza, E-50009 Zaragoza, Spain.
   [Chapon, A.; Durand, D.; Guillon, B.; Lemiere, Y.; Mauger, F.] Univ Caen, CNRS, IN2P3, LPC Caen,ENSICAEN, F-14032 Caen, France.
   [Chauveau, E.; Hubert, Ph; Hugon, C.; Lutter, G.; Marquet, Ch; Nachab, A.; Nguyen, C. H.; Perrot, F.; Piquemal, F.; Ricol, J. S.] Ctr Etud Nucl Bordeaux Gradignan, CNRS, UMR 5797, IN2P3, F-33175 Gradignan, France.
   [Chauveau, E.; Hubert, Ph; Lutter, G.; Marquet, Ch; Nachab, A.; Nguyen, C. H.; Perrot, F.; Piquemal, F.; Ricol, J. S.] Univ Bordeaux, Ctr Etud Nucl Bordeaux Gradignan, UMR 5797, F-33175 Gradignan, France.
   [Daraktchieva, Z.; Evans, J. J.; Flack, R.; Basharina-Freshville, A.; Holin, A.; Kauer, M.; Richards, B.; Saakyan, R.; Thomas, J.; Waters, D.] UCL, London WC1E 6BT, England.
   [Diaz, J.; Martin-Albo, J.; Monrabal, F.; Novella, P.; Serra, L.; Yahlali, N.] Univ Valencia, CSIC, IFIC, Valencia, Spain.
   [Fatemi-Ghomi, N.; Jackson, C. M.; Nasteva, I.; Soldner-Rembold, S.; Thompson, R.] Univ Manchester, Manchester M13 9PL, Lancs, England.
   [Fushimi, K-I] Univ Tokushima, Tokushima 7708502, Japan.
   [Holy, K.; Povinec, P. P.; Simkovic, F.] Comenius Univ, Dept Nucl Phys & Biophys, SK-84248 Bratislava, Slovakia.
   [Ishihara, N.] KEK, Tsukuba, Ibaraki 3050801, Japan.
   [Kanamaru, S.; Sugaya, Y.] Osaka Univ, Osaka 5600043, Japan.
   [Mamedov, F.; Stekl, I.; Vala, L.] Czech Tech Univ, IEAP, CZ-12800 Prague, Czech Republic.
   [Nova, F.] Univ Autonoma Barcelona, Barcelona, Spain.
   [Ohsumi, H.] Saga Univ, Saga 840, Japan.
   [Sedgbeer, J. K.; Shitov, Yu A.] Univ London Imperial Coll Sci Technol & Med, London SW7 2AZ, England.
   [Sutton, C. S.] MHC, S Hadley, MA 01075 USA.
   [Tamagawa, Y.] Univ Fukui, Higashi Ku, Fukuoka 8128581, Japan.
   [Tretyak, Vl I.] MSP, INR, UA-03680 Kiev, Ukraine.
   [Vorobel, V.; Zukauskas, A.] Charles Univ Prague, Fac Math & Phys, CZ-12116 Prague, Czech Republic.
RP Pahlka, RB (reprint author), Univ Texas Austin, Dept Phys, 1 Univ Stn C1600, Austin, TX 78712 USA.
RI Nasteva, Irina/M-8764-2014; Evans, Justin/P-4981-2014; Vala,
   Ladislav/L-4938-2016; Barabash, Alexander/S-8851-2016; Iguaz Gutierrez,
   Francisco Jose/F-4117-2016; Diaz, Jose/B-3454-2012; Irastorza,
   Igor/B-2085-2012; Shitov, Yuri/J-2318-2012; Dafni, Theopisti
   /J-9646-2012; Nemchenok, Igor/F-9715-2014; Novella, Pau/K-2845-2014;
   YAHLALI, NADIA/L-1880-2014
OI Povinec, Pavel/0000-0003-0275-794X; Riddle,
   Catherine/0000-0002-9667-7707; Martin-Albo, Justo/0000-0002-7318-1469;
   Tretyak, Vladimir/0000-0002-2369-0679; Nasteva,
   Irina/0000-0001-7115-7214; Evans, Justin/0000-0003-4697-3337; Iguaz
   Gutierrez, Francisco Jose/0000-0001-6327-9369; Diaz,
   Jose/0000-0002-7239-223X; Irastorza, Igor/0000-0003-1163-1687; Dafni,
   Theopisti /0000-0002-8921-910X; Novella, Pau/0000-0002-0923-3172;
   YAHLALI, NADIA/0000-0003-2184-0132
FU Grants Agencies of France; Czech Republic RFBR (Russia); STFC (UK); NSF
   DOE; DOD (USA)
FX We thank the staff at the Modane Underground Laboratory for their
   technical assistance in running the NEMO-3 experiment We acknowledge
   support by the Grants Agencies of France the Czech Republic RFBR
   (Russia) STFC (UK) NSF DOE and DOD (USA)
NR 18
TC 2
Z9 2
U1 1
U2 9
PU ELSEVIER SCIENCE BV
PI AMSTERDAM
PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
SN 0168-9002
J9 NUCL INSTRUM METH A
JI Nucl. Instrum. Methods Phys. Res. Sect. A-Accel. Spectrom. Dect. Assoc.
   Equip.
PD JAN 1
PY 2011
VL 625
IS 1
BP 20
EP 28
DI 10.1016/j.nima.2010.09.027
PG 9
WC Instruments & Instrumentation; Nuclear Science & Technology; Physics,
   Nuclear; Physics, Particles & Fields
SC Instruments & Instrumentation; Nuclear Science & Technology; Physics
GA 696HL
UT WOS:000285432400004
ER

PT J
AU Tschirhart, R
AF Tschirhart, R.
TI The Fermilab Project-X Research Program
SO NUCLEAR PHYSICS B-PROCEEDINGS SUPPLEMENTS
LA English
DT Proceedings Paper
CT 9th International Conference on Beauty, Charm and Hyperons in Hadronic
   Interactions
CY JUN 21-26, 2010
CL Univ Perugia, Perugia, ITALY
SP Perugia INFN Dept, Phys Dept Univ
HO Univ Perugia
AB Fermilab has been working with the international particle physics and nuclear physics communities to explore and develop research programs possible with a new high intensity proton source known as "Project-X". Project X will provide multi-megawatt proton beams from the Fermilab Main Injector over the energy range 60-120 GeV, simultaneous with multi-megawatt protons beams at 3 GeV with very flexible beam-timing characteristics. The Project-X research program includes world leading sensitivity in long-baseline neutrino experiments, neutrino scattering experiments, a rich program of ultra-rare muon and kaon decays, opportunities for next-generation electric dipole moment experiments and other nuclear/particle physics probes that reach far beyond the Standard Model of particle physics. The sensitivity and future prospects of these lines of research are discussed.
C1 Fermilab Natl Accelerator Lab, Batavia, IL 60510 USA.
RP Tschirhart, R (reprint author), Fermilab Natl Accelerator Lab, POB 500, Batavia, IL 60510 USA.
EM tsch@fnal.gov
NR 2
TC 1
Z9 1
U1 0
U2 2
PU ELSEVIER SCIENCE BV
PI AMSTERDAM
PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
SN 0920-5632
J9 NUCL PHYS B-PROC SUP
JI Nucl. Phys. B-Proc. Suppl.
PD JAN-FEB
PY 2011
VL 210-11
BP 203
EP 205
DI 10.1016/j.nuclphysbps.2010.12.075
PG 3
WC Physics, Particles & Fields
SC Physics
GA 764PX
UT WOS:000290645500044
ER

PT J
AU Tschirhart, R
AF Tschirhart, R.
TI The Fermilab Proposal P996: Precision Measurement of K(+) ->
   pi(+)nu(nu)over-bar
SO NUCLEAR PHYSICS B-PROCEEDINGS SUPPLEMENTS
LA English
DT Proceedings Paper
CT 9th International Conference on Beauty, Charm and Hyperons in Hadronic
   Interactions
CY JUN 21-26, 2010
CL Univ Perugia, Perugia, ITALY
SP Perugia INFN Dept, Phys Dept Univ
HO Univ Perugia
AB The high precision measurement of the ultra-rare K(+) -> pi(+)nu(nu) over bar decay at Fermilab would be one of the most incisive probes of quark flavor physics this decade. The dramatic physics reach of a precision measurement of K(+) -> pi(+)nu(nu) over bar is due to three factors. 1) The Standard Model prediction for the K(+) -> pi(+)nu(nu) over bar and K(L)(0) -> pi(0)nu(nu) over bar branching fractions are broadly recognized as theoretically robust to the 2-4% level. No other loop-dominated quark process can be predicted with this level of certainty. 2) The K(+) -> pi(+)nu(nu) over bar branching fraction is highly suppressed in the Standard Model to the level of less than 1 part in 10 billion. This suppression allows physics beyond the Standard Model to contribute noticeably to the branching fraction with enhancements of up to factors of 5 above the Standard Model level. 3) The certainty with which the Standard Model contribution to K(+) -> pi(+)nu(nu) over bar is known permits a 5 sigma discovery potential for new physics even for enhancements of the branching fraction as small as 20%. This sensitivity is unique in quark flavor physics and probes essentially all models of new physics that couple to quarks within the reach of the LHC. Further, precision measurement of K(+) -> pi(+)nu(nu) over bar is sensitive to many models of new physics far beyond the direct mass reach of the LHC. The experimental challenge of measuring K(+) -> pi(+)nu(nu) over bar at the 1 in 10-billion Standard Model rate has been met successfully. Several events of the K(+) -> pi(+)nu(nu) over bar process have been clearly observed at BNL. Operating the Tevatron after Run-II as a 120 GeV high-duty factor synchrotron "Stretcher" offers the opportunity to reach more than two orders of magnitude greater sensitivity yielding a 1000-event experiment based on incremental improvements to the techniques refined and firmly demonstrated at BNL. The Fermilab Stretcher would be a unique facility that would provide ideal properties for such rare-decay experiments, allowing the demonstrated performance of the AGS experiment to be extrapolated with confidence to an experiment driven by the Fermilab Stretcher.
C1 Fermilab Natl Accelerator Lab, Batavia, IL 60510 USA.
RP Tschirhart, R (reprint author), Fermilab Natl Accelerator Lab, POB 500, Batavia, IL 60510 USA.
EM tsch@fnal.gov
NR 1
TC 1
Z9 1
U1 0
U2 0
PU ELSEVIER SCIENCE BV
PI AMSTERDAM
PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
SN 0920-5632
J9 NUCL PHYS B-PROC SUP
JI Nucl. Phys. B-Proc. Suppl.
PD JAN-FEB
PY 2011
VL 210-11
BP 220
EP 222
DI 10.1016/j.nuclphysbps.2010.12.079
PG 3
WC Physics, Particles & Fields
SC Physics
GA 764PX
UT WOS:000290645500048
ER

PT J
AU Tschirhart, R
AF Tschirhart, R.
TI The Mu2e Experiment at Fermilab
SO NUCLEAR PHYSICS B-PROCEEDINGS SUPPLEMENTS
LA English
DT Proceedings Paper
CT 9th International Conference on Beauty, Charm and Hyperons in Hadronic
   Interactions
CY JUN 21-26, 2010
CL Univ Perugia, Perugia, ITALY
SP Perugia INFN Dept, Phys Dept Univ
HO Univ Perugia
AB The Mu2e experiment endeavors to search for the coherent decay of a muon to an electron in the Coulomb field of a nucleus with an expected sensitivity of R(mu e) < 6 x 10(-17), at the 90% confidence level. This process is sensitive to many new physics scenarios beyond the standard model. Mu2e has received strong support from Fermi lab and the US funding agencies, and is projected to begin data taking in 2017.
C1 Fermilab Natl Accelerator Lab, Batavia, IL 60510 USA.
RP Tschirhart, R (reprint author), Fermilab Natl Accelerator Lab, POB 500, Batavia, IL 60510 USA.
EM tsch@fnal.gov
NR 3
TC 5
Z9 5
U1 0
U2 1
PU ELSEVIER SCIENCE BV
PI AMSTERDAM
PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
SN 0920-5632
J9 NUCL PHYS B-PROC SUP
JI Nucl. Phys. B-Proc. Suppl.
PD JAN-FEB
PY 2011
VL 210-11
BP 245
EP 248
DI 10.1016/j.nuclphysbps.2010.12.084
PG 4
WC Physics, Particles & Fields
SC Physics
GA 764PX
UT WOS:000290645500053
ER

PT J
AU Battaglia, M
AF Battaglia, M.
TI Beauty and charm to study new physics at future linear colliders
SO NUCLEAR PHYSICS B-PROCEEDINGS SUPPLEMENTS
LA English
DT Proceedings Paper
CT 9th International Conference on Beauty, Charm and Hyperons in Hadronic
   Interactions
CY JUN 21-26, 2010
CL Univ Perugia, Perugia, ITALY
SP Perugia INFN Dept, Phys Dept Univ
HO Univ Perugia
ID HIGGS-BOSON; BEAM TELESCOPE; PRECISION
AB The b and c hadrons are instrumental to the identification and study of the Higgs sector and new physics at a future lepton collider. This paper reviews highlights of b and c physics for the linear collider programs and the directions of ongoing R&D on pixellated silicon sensors for its vertex tracker.
C1 [Battaglia, M.] Univ Calif Santa Cruz, Santa Cruz Inst Particle Phys, Santa Cruz, CA 95064 USA.
   [Battaglia, M.] Univ Calif Berkeley, Lawrence Berkeley Lab, Berkeley, CA 94720 USA.
   [Battaglia, M.] CERN, DG Dept, CH-1211 Geneva, Switzerland.
RP Battaglia, M (reprint author), Univ Calif Santa Cruz, Santa Cruz Inst Particle Phys, Santa Cruz, CA 95064 USA.
EM marco.battaglia@cern.ch
NR 34
TC 1
Z9 1
U1 0
U2 0
PU ELSEVIER SCIENCE BV
PI AMSTERDAM
PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
SN 0920-5632
J9 NUCL PHYS B-PROC SUP
JI Nucl. Phys. B-Proc. Suppl.
PD JAN-FEB
PY 2011
VL 210-11
BP 293
EP 298
DI 10.1016/j.nuclphysbps.2010.12.094
PG 6
WC Physics, Particles & Fields
SC Physics
GA 764PX
UT WOS:000290645500063
ER

PT J
AU Hwang, RN
AF Hwang, R. N.
TI Exploration of an Analytical Model for Treating the Unresolved
   Resonances
SO NUCLEAR SCIENCE AND ENGINEERING
LA English
DT Article
ID CHARACTERISTIC VECTORS; INFINITE DIMENSIONS; BORDERED MATRICES
AB The fundamental basis regarding treatment of unresolved resonances and the construction of probability tables and the relevant issues with their application to reactor physics is critically examined. A theoretical model using integral transform techniques is developed that provides a viable alternative to the stochastic-based "ladder" method widely used to construct probability tables. A brief review of the statistical theory for treating the unresolved resonances is presented, followed by a critical examination of these methods. Then a reference method for computing various probability distributions at 0 K is derived analytically for Breit-Wigner resonances. This reference model provides the analytical insight and conceptual basis for extension to the general case of arbitrary temperature. The generalization to arbitrary temperature is accomplished using the Chebyshev expansion while maintaining the general forms of the distributions. Results of extensive benchmark calculations to verify the viability of the proposed method are presented. Finally, there is discussion of the remaining challenges in application of this new analytical approach, in particular, the issue of its extension beyond the Breit-Wigner approximation.
C1 Argonne Natl Lab, Nucl Engn Div, Argonne, IL 60439 USA.
RP Hwang, RN (reprint author), Argonne Natl Lab, Nucl Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA.
FU U.S. Department of Energy [DE-AC02-06CH11357]
FX This work has been supported by the U.S. Department of Energy, Nuclear
   Criticality Safety Program, under contract DE-AC02-06CH11357. This
   manuscript has been published posthumously by colleagues of Dr. Richard
   N. Hwang of Argonne National Laboratory with a very special effort by
   Dr. Luiz C. Leal of Oak Ridge National Laboratory, to whom Dr. Hwang was
   a longtime mentor and colleague and closest of friends.
NR 21
TC 0
Z9 0
U1 0
U2 1
PU AMER NUCLEAR SOC
PI LA GRANGE PK
PA 555 N KENSINGTON AVE, LA GRANGE PK, IL 60526 USA
SN 0029-5639
J9 NUCL SCI ENG
JI Nucl. Sci. Eng.
PD JAN
PY 2011
VL 167
IS 1
BP 1
EP 39
PG 39
WC Nuclear Science & Technology
SC Nuclear Science & Technology
GA 704UB
UT WOS:000286078300001
ER

PT J
AU Wood, R
AF Wood, Richard
TI SPECIAL ISSUE ON THE SIXTH INTERNATIONAL TOPICAL MEETING ON NUCLEAR
   PLANT INSTRUMENTATION, CONTROL, AND HUMAN-MACHINE INTERFACE TECHNOLOGIES
   FOREWORD
SO NUCLEAR TECHNOLOGY
LA English
DT Editorial Material
C1 Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA.
RP Wood, R (reprint author), Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA.
NR 0
TC 0
Z9 0
U1 0
U2 0
PU AMER NUCLEAR SOC
PI LA GRANGE PK
PA 555 N KENSINGTON AVE, LA GRANGE PK, IL 60526 USA
SN 0029-5450
J9 NUCL TECHNOL
JI Nucl. Technol.
PD JAN
PY 2011
VL 173
IS 1
BP 1
EP 1
PG 1
WC Nuclear Science & Technology
SC Nuclear Science & Technology
GA 702LJ
UT WOS:000285895900001
ER

PT J
AU Bond, LJ
   Doctor, SR
   Griffin, JW
   Hull, AB
   Malik, SN
AF Bond, L. J.
   Doctor, S. R.
   Griffin, J. W.
   Hull, A. B.
   Malik, S. N.
TI DAMAGE ASSESSMENT TECHNOLOGIES FOR PROGNOSTICS AND PROACTIVE MANAGEMENT
   OF MATERIALS DEGRADATION
SO NUCLEAR TECHNOLOGY
LA English
DT Article; Proceedings Paper
CT 6th International Topical Meeting on Nuclear Plant Instrumentation,
   Control, and Human-Machine Interface Technologies
CY APR 04-08, 2009
CL Knoxville, TN
DE light water reactor; LWR life extension; prognostics
ID NONDESTRUCTIVE CHARACTERIZATION; MAGNETIC-FIELD; COMPONENTS; NDE;
   MECHANICS; SYSTEMS
AB The U.S. Nuclear Regulatory Commission has undertaken a program to lay the groundwork for defining proactive actions to manage degradation of materials in light water reactors (LWRs). This proactive management of materials degradation (PMMD) program examines LWR component materials and the degradation phenomena that affect them. Of particular interest is how such phenomena can be monitored and data can be used to predict degradation and prevent component failure. Some forms of degradation, including some modes of stress corrosion cracking, are characterized by a long initiation time followed by a rapid growth phase, and monitoring such long-term degradation will require new nondestructive evaluation methods and measurement procedures. As reactor lifetimes are extended, degradation mechanisms previously considered too long-term to be of consequence (such as concrete and wiring insulation degradation) may become more important. This paper explains the basic principles of PMMD and its relationship to in-service inspection, condition-based maintenance, and advanced diagnostics and prognostics. It then reviews the phases for degradation development and technologies with potential for sensing and monitoring degradation in its early stages.
C1 [Bond, L. J.; Doctor, S. R.; Griffin, J. W.] Pacific NW Natl Lab, Appl Phys Grp, Richland, WA 99352 USA.
   [Hull, A. B.; Malik, S. N.] US Nucl Regulatory Commiss, Div Engn, Off Nucl Regulatory Res, Washington, DC 20555 USA.
RP Bond, LJ (reprint author), Pacific NW Natl Lab, Appl Phys Grp, Richland, WA 99352 USA.
EM leonard.bond@pnl.gov
NR 46
TC 6
Z9 6
U1 1
U2 6
PU AMER NUCLEAR SOC
PI LA GRANGE PK
PA 555 N KENSINGTON AVE, LA GRANGE PK, IL 60526 USA
SN 0029-5450
J9 NUCL TECHNOL
JI Nucl. Technol.
PD JAN
PY 2011
VL 173
IS 1
BP 46
EP 55
PG 10
WC Nuclear Science & Technology
SC Nuclear Science & Technology
GA 702LJ
UT WOS:000285895900007
ER

PT J
AU Rempe, JL
   Meyer, MK
   Knudson, DL
   Condie, KG
   Daw, JE
   Wilkins, SC
AF Rempe, Joy L.
   Meyer, Mitchell K.
   Knudson, Darrell L.
   Condie, Keith G.
   Daw, Joshua E.
   Wilkins, S. Curtis
TI ATR NSUF INSTRUMENTATION ENHANCEMENT EFFORTS
SO NUCLEAR TECHNOLOGY
LA English
DT Article; Proceedings Paper
CT 6th International Topical Meeting on Nuclear Plant Instrumentation,
   Control, and Human-Machine Interface Technologies
CY APR 04-08, 2009
CL Knoxville, TN
DE in-pile instrumentation; irradiation sensors
ID THERMOCOUPLES; IRRADIATION
AB A key component of the Advanced Test Reactor (ATR) National Scientific User Facility (NSUF) effort is to expand instrumentation available to users conducting irradiation tests in this unique facility. In particular, development of sensors capable of providing real-time measurements of key irradiation parameters is emphasized because of their potential to increase data fidelity and reduce posttest examination costs. This paper describes the strategy for identifying new instrumentation needed for ATR irradiations and the program underway to develop and evaluate new sensors to address these needs. Accomplishments from this program are illustrated by describing new sensors now available to users of the ATR NSUF. In addition, progress is reported on current research efforts to provide improved in-pile instrumentation to users.
C1 [Rempe, Joy L.; Meyer, Mitchell K.; Knudson, Darrell L.; Condie, Keith G.; Daw, Joshua E.] Idaho Natl Lab, Idaho Falls, ID 83415 USA.
RP Rempe, JL (reprint author), Idaho Natl Lab, POB 1625,MS 3840, Idaho Falls, ID 83415 USA.
EM Joy.Rempe@inl.gov
OI Rempe, Joy/0000-0001-5527-3549; Meyer, Mitchell/0000-0002-1980-7862
NR 17
TC 6
Z9 6
U1 0
U2 0
PU AMER NUCLEAR SOC
PI LA GRANGE PK
PA 555 N KENSINGTON AVE, LA GRANGE PK, IL 60526 USA
SN 0029-5450
J9 NUCL TECHNOL
JI Nucl. Technol.
PD JAN
PY 2011
VL 173
IS 1
BP 66
EP 77
PG 12
WC Nuclear Science & Technology
SC Nuclear Science & Technology
GA 702LJ
UT WOS:000285895900009
ER

PT J
AU Gaudet, P
   Bairoch, A
   Field, D
   Sansone, SA
   Taylor, C
   Attwood, TK
   Bateman, A
   Blake, JA
   Bult, CJ
   Cherry, JM
   Chisholm, RL
   Cochrane, G
   Cook, CE
   Eppig, JT
   Galperin, MY
   Gentleman, R
   Goble, CA
   Gojobori, T
   Hancock, JM
   Howe, DG
   Imanishi, T
   Kelso, J
   Landsman, D
   Lewis, SE
   Karsch-Mizrachi, I
   Orchard, S
   Ouellette, BFF
   Ranganathan, S
   Richardson, L
   Rocca-Serra, P
   Schofield, PN
   Smedley, D
   Southan, C
   Tan, TW
   Tatusova, T
   Whetzel, PL
   White, O
   Yamasaki, C
AF Gaudet, Pascale
   Bairoch, Amos
   Field, Dawn
   Sansone, Susanna-Assunta
   Taylor, Chris
   Attwood, Teresa K.
   Bateman, Alex
   Blake, Judith A.
   Bult, Carol J.
   Cherry, J. Michael
   Chisholm, Rex L.
   Cochrane, Guy
   Cook, Charles E.
   Eppig, Janan T.
   Galperin, Michael Y.
   Gentleman, Robert
   Goble, Carole A.
   Gojobori, Takashi
   Hancock, John M.
   Howe, Douglas G.
   Imanishi, Tadashi
   Kelso, Janet
   Landsman, David
   Lewis, Suzanna E.
   Karsch-Mizrachi, Ilene
   Orchard, Sandra
   Ouellette, B. F. Francis
   Ranganathan, Shoba
   Richardson, Lorna
   Rocca-Serra, Philippe
   Schofield, Paul N.
   Smedley, Damian
   Southan, Christopher
   Tan, Tin Wee
   Tatusova, Tatiana
   Whetzel, Patricia L.
   White, Owen
   Yamasaki, Chisato
CA BioDBCore Working Grp
TI Towards BioDBcore: a community-defined information specification for
   biological databases
SO NUCLEIC ACIDS RESEARCH
LA English
DT Article
ID BIOINFORMATICS; RESOURCES
AB The present article proposes the adoption of a community-defined, uniform, generic description of the core attributes of biological databases, BioDBCore. The goals of these attributes are to provide a general overview of the database landscape, to encourage consistency and interoperability between resources and to promote the use of semantic and syntactic standards. BioDBCore will make it easier for users to evaluate the scope and relevance of available resources. This new resource will increase the collective impact of the information present in biological databases.
C1 [Gaudet, Pascale; Bairoch, Amos] CMU, Swiss Inst Bioinformat, CH-1211 Geneva 4, Switzerland.
   [Gaudet, Pascale; Chisholm, Rex L.] Northwestern Univ, Feinberg Sch Med, Chicago, IL 60611 USA.
   [Field, Dawn] NERC, Ctr Ecol & Hydrol, Oxford OX1 3SR, England.
   [Sansone, Susanna-Assunta; Cook, Charles E.; Rocca-Serra, Philippe] Univ Oxford, Oxford E Res Ctr, Oxford OX1 3QG, England.
   [Taylor, Chris; Cochrane, Guy; Orchard, Sandra; Smedley, Damian] European Bioinformat Inst, European Mol Biol Lab EMBL Outstn, Cambridge CB10 1SD, England.
   [Attwood, Teresa K.] Univ Manchester, Fac Life Sci, Manchester M13 9PT, Lancs, England.
   [Attwood, Teresa K.; Goble, Carole A.] Univ Manchester, Sch Comp Sci, Manchester M13 9PT, Lancs, England.
   [Bateman, Alex] Wellcome Trust Sanger Inst, Cambridge CB10 1SA, England.
   [Blake, Judith A.; Bult, Carol J.; Eppig, Janan T.] Jackson Lab, Bar Harbor, ME 04609 USA.
   [Cherry, J. Michael] Stanford Univ, Dept Genet, Stanford, CA 94305 USA.
   [Galperin, Michael Y.; Karsch-Mizrachi, Ilene; Tatusova, Tatiana] Natl Lib Med, Natl Ctr Biotechnol Informat, NIH, Bethesda, MD 20894 USA.
   [Gentleman, Robert] Genentech Inc, San Francisco, CA 94080 USA.
   [Gentleman, Robert; Kelso, Janet; Landsman, David; Ouellette, B. F. Francis] Oxford Univ Press, DATABASE, Journal Biol Databases & Curat, Oxford OX2 6DP, England.
   [Gojobori, Takashi; Imanishi, Tadashi; Yamasaki, Chisato] Natl Inst Adv Ind Sci & Technol, Biomed Informat Res Ctr, Koto Ku, Tokyo 1350064, Japan.
   [Gojobori, Takashi] Natl Inst Genet, Ctr Informat Biol, Mishima, Shizuoka 4118540, Japan.
   [Gojobori, Takashi] Natl Inst Genet, DNA Data Bank Japan, Mishima, Shizuoka 4118540, Japan.
   [Hancock, John M.] MRC Harwell, Mammalian Genet Unit, Didcot OX11 0RD, Oxon, England.
   [Howe, Douglas G.] 5291 Univ Oregon, Zebrafish Model Organism Database, Eugene, OR 97401 USA.
   [Kelso, Janet] Max Planck Inst Evolutionary Anthropol, Dept Evolutionary Genet, Leipzig, Germany.
   [Lewis, Suzanna E.] Univ Calif Berkeley, Lawrence Berkeley Lab, Genom Div, Berkeley, CA 94720 USA.
   [Ouellette, B. F. Francis] Ontario Inst Canc Res, Toronto, ON M5G 0A3, Canada.
   [Ranganathan, Shoba] Macquarie Univ, Dept Chem & Biomol Sci, Sydney, NSW 2109, Australia.
   [Ranganathan, Shoba; Tan, Tin Wee] Natl Univ Singapore, Dept Biochem, Yong Loo Lin Sch Med, Singapore 117548, Singapore.
   [Richardson, Lorna] Western Gen Hosp, MRC Human Genet Unit, Inst Genet & Mol Med, Edinburgh EH4 2XU, Midlothian, Scotland.
   [Schofield, Paul N.] Univ Cambridge, Dept Physiol Dev & Neurosci, Cambridge CB2 3EG, England.
   [Southan, Christopher] ChrisDS Consulting, Gothenburg, Sweden.
   [Whetzel, Patricia L.] Stanford Univ, Stanford Ctr Biomed Informat Res, Natl Ctr Biomed Ontol, Stanford, CA 94305 USA.
   [White, Owen] Univ Maryland, Inst Genome Sci, Sch Med, Baltimore, MD 21201 USA.
RP Gaudet, P (reprint author), CMU, Swiss Inst Bioinformat, 1 Rue Michel Servet, CH-1211 Geneva 4, Switzerland.
EM pascale.gaudet@isb-sib.ch
RI Field, Dawn/C-1653-2010; Bateman, Alex/E-6518-2011; Hancock,
   John/A-2442-2009; Galperin, Michael/B-5859-2013; Tan, Tin
   Wee/B-8963-2009; 
OI Bairoch, Amos/0000-0003-2826-6444; Landsman, David/0000-0002-9819-6675;
   Orchard, Sandra/0000-0002-8878-3972; Blake, Judith/0000-0001-8522-334X;
   Southan, Christopher/0000-0001-9580-0446; Hancock,
   John/0000-0003-2991-2217; Galperin, Michael/0000-0002-2265-5572; Tan,
   Tin Wee/0000-0002-4062-2854; Cherry, J. Michael/0000-0001-9163-5180;
   Ranganathan, Shoba/0000-0002-8290-813X; Bateman,
   Alex/0000-0002-6982-4660; Lewis, Suzanna/0000-0002-8343-612X; Goble,
   Carole/0000-0003-1219-2137; Richardson, Lorna/0000-0002-3655-5660;
   Cochrane, Guy/0000-0001-7954-7057
FU Biotechnology and Biological Sciences Research Council [BB/E025080/1,
   BB/F01046X/1, BB/I000771/1]; Intramural NIH HHS [Z99 LM999999]; Medical
   Research Council [MC_U127527203, MC_U142684171]; NHGRI NIH HHS [U41
   HG000330]; NIGMS NIH HHS [R01 GM087371, R01 GM064426, R01 GM064426-10,
   R01 GM087371-03]
NR 12
TC 23
Z9 23
U1 1
U2 4
PU OXFORD UNIV PRESS
PI OXFORD
PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND
SN 0305-1048
EI 1362-4962
J9 NUCLEIC ACIDS RES
JI Nucleic Acids Res.
PD JAN
PY 2011
VL 39
SU 1
BP D7
EP D10
DI 10.1093/nar/gkq1173
PG 4
WC Biochemistry & Molecular Biology
SC Biochemistry & Molecular Biology
GA 701PA
UT WOS:000285831700002
PM 21097465
ER

PT S
AU Morfin, JG
AF Morfin, Jorge G.
BE Singh, SK
   Morfin, JG
   Sakuda, M
   Purohit, KD
TI Near Detectors for a Neutrino Factory
SO NUINT11: THE 7TH INTERNATIONAL WORKSHOP ON NEUTRINO-NUCLEUS INTERACTIONS
   IN THE FEW GEV REGION
SE AIP Conference Proceedings
LA English
DT Proceedings Paper
CT 7th International Workshop on Neutrino-Nucleus Interactions in the Few
   GeV Region
CY MAR 07-11, 2011
CL Hemwati Nandan Bahuguna Garhwal Univ, Dehradun, INDIA
SP Dept Atom Energy (DAE), Dept Sci & Technol (DST), Fermilab, Graph Era Univ, H. N. B. Garhwal Univ, Tehri Hydro Dev Corp (THDC) India Ltd, Uttarakhand State Counsil Sci & Technol (UCOST)
HO Hemwati Nandan Bahuguna Garhwal Univ
DE neutrino factory near detector
ID INVERSE MUON DECAY; SCATTERING
AB The baseline design for a Neutrino Factory includes the need for one or more near detectors. The near detectors must be designed to carry out measurements essential to the sensitivity of the oscillation-physics program. In addition, the intense neutrino beam delivered by the Neutrino Factory makes it possible to carry out a unique neutrino-physics program at the near detectors. This program includes fundamental electroweak and QCD physics. The near detector must also be capable of searching for new physics, for example by detecting tau-leptons which are particularly sensitive probes of non-standard interactions at source and at detection. This paper is extracted from the Near Detector chapter of the Neutrino Factory Interim Design Report [1].
C1 Fermilab Natl Accelerator Lab, Batavia, IL 60510 USA.
RP Morfin, JG (reprint author), Fermilab Natl Accelerator Lab, Batavia, IL 60510 USA.
NR 10
TC 0
Z9 0
U1 0
U2 0
PU AMER INST PHYSICS
PI MELVILLE
PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA
SN 0094-243X
BN 978-0-7354-0977-4
J9 AIP CONF PROC
PY 2011
VL 1405
DI 10.1063/1.3661596
PG 6
WC Physics, Nuclear
SC Physics
GA BYP41
UT WOS:000299576200039
ER

PT S
AU Morfin, JG
AF Morfin, Jorge G.
BE Singh, SK
   Morfin, JG
   Sakuda, M
   Purohit, KD
TI Using Neutrino Nucleus Interactions as a Probe of the Strong Interaction
SO NUINT11: THE 7TH INTERNATIONAL WORKSHOP ON NEUTRINO-NUCLEUS INTERACTIONS
   IN THE FEW GEV REGION
SE AIP Conference Proceedings
LA English
DT Proceedings Paper
CT 7th International Workshop on Neutrino-Nucleus Interactions in the Few
   GeV Region
CY MAR 07-11, 2011
CL Hemwati Nandan Bahuguna Garhwal Univ, Dehradun, INDIA
SP Dept Atom Energy (DAE), Dept Sci & Technol (DST), Fermilab, Graph Era Univ, H. N. B. Garhwal Univ, Tehri Hydro Dev Corp (THDC) India Ltd, Uttarakhand State Counsil Sci & Technol (UCOST)
HO Hemwati Nandan Bahuguna Garhwal Univ
DE neutrino nuclear effects
AB Neutrino scattering experiments have been studying QCD for over 30 years. From the Gargamelle experiments in the early 70's, through the subsequent bubble chamber and electronic detector experiments in the 80's and 90's, neutrino scattering experiments have steadily accumulated increasing statistics and minimized their systematic errors. An example of the more recent studies of QCD with neutrinos is from the TeVatron neutrino beam - the NuTeV v-Fe experiment. The problem the community faces in trying to study QCD with modern neutrino data is that there is no experimentally verified way to scale neutrino-nucleus (for example, Fe) results to the equivalent neutrino-nucleon values making it difficult to combine neutrino nucleus scattering data with charged-lepton nucleus and nucleon scattering data in QCD global fits to extract parton distribution functions. This is particularly crucial since there is now indications that nuclear effects in neutrino nucleus interactions are different than those measured in charged-lepton nucleus scattering. To better understand this situation, the MINERvA neutrino-nucleus scattering experiment at Fermilab, a collaboration of elementary-particle and nuclear physicists, is systematically studying neutrino nuclear effects off of He, C, Fe and Pb for a more thorough A-dependent study of nuclear PDFs and these correction factors.
C1 Fermilab Natl Accelerator Lab, Batavia, IL 60510 USA.
RP Morfin, JG (reprint author), Fermilab Natl Accelerator Lab, Batavia, IL 60510 USA.
NR 7
TC 0
Z9 0
U1 0
U2 0
PU AMER INST PHYSICS
PI MELVILLE
PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA
SN 0094-243X
BN 978-0-7354-0977-4
J9 AIP CONF PROC
PY 2011
VL 1405
DI 10.1063/1.3661578
PG 5
WC Physics, Nuclear
SC Physics
GA BYP41
UT WOS:000299576200024
ER

PT S
AU Nakajima, Y
AF Nakajima, Y.
CA SciBooNE Collaboration
BE Singh, SK
   Morfin, JG
   Sakuda, M
   Purohit, KD
TI Measurement of CC and CCQE Interactions at SciBooNE
SO NUINT11: THE 7TH INTERNATIONAL WORKSHOP ON NEUTRINO-NUCLEUS INTERACTIONS
   IN THE FEW GEV REGION
SE AIP Conference Proceedings
LA English
DT Proceedings Paper
CT 7th International Workshop on Neutrino-Nucleus Interactions in the Few
   GeV Region
CY MAR 07-11, 2011
CL Hemwati Nandan Bahuguna Garhwal Univ, Dehradun, INDIA
SP Dept Atom Energy (DAE), Dept Sci & Technol (DST), Fermilab, Graph Era Univ, H. N. B. Garhwal Univ, Tehri Hydro Dev Corp (THDC) India Ltd, Uttarakhand State Counsil Sci & Technol (UCOST)
HO Hemwati Nandan Bahuguna Garhwal Univ
DE SciBooNE; neutrino-nucleus interaction
AB We report measurements of charged current inclusive and quasielastic interactions of muon neutrinos on carbon with an average energy of 0.8 GeV by SciBooNE experiment at Fermilab. These two results are complementary to understand the neutrino-nuclear interaction in the few-GeV region with effects of final state interactions.
C1 [Nakajima, Y.] Lawrence Berkeley Natl Lab, Berkeley, CA 94709 USA.
RP Nakajima, Y (reprint author), Lawrence Berkeley Natl Lab, Berkeley, CA 94709 USA.
NR 12
TC 4
Z9 4
U1 0
U2 1
PU AMER INST PHYSICS
PI MELVILLE
PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA
SN 0094-243X
BN 978-0-7354-0977-4
J9 AIP CONF PROC
PY 2011
VL 1405
DI 10.1063/1.3661556
PG 6
WC Physics, Nuclear
SC Physics
GA BYP41
UT WOS:000299576200006
ER

PT S
AU Nakamura, SX
AF Nakamura, Satoshi X.
BE Singh, SK
   Morfin, JG
   Sakuda, M
   Purohit, KD
TI Dynamical Model for Meson Production off Nucleon and Application to
   Neutrino-Nucleus Reactions
SO NUINT11: THE 7TH INTERNATIONAL WORKSHOP ON NEUTRINO-NUCLEUS INTERACTIONS
   IN THE FEW GEV REGION
SE AIP Conference Proceedings
LA English
DT Proceedings Paper
CT 7th International Workshop on Neutrino-Nucleus Interactions in the Few
   GeV Region
CY MAR 07-11, 2011
CL Hemwati Nandan Bahuguna Garhwal Univ, Dehradun, INDIA
SP Dept Atom Energy (DAE), Dept Sci & Technol (DST), Fermilab, Graph Era Univ, H. N. B. Garhwal Univ, Tehri Hydro Dev Corp (THDC) India Ltd, Uttarakhand State Counsil Sci & Technol (UCOST)
HO Hemwati Nandan Bahuguna Garhwal Univ
DE Neutrino-nucleus reaction; Neutrino-induced pion production
ID SCATTERING
AB I explain the Sato-Lee (SL) model and its extension to the neutrino-induced pion production off the nucleon. Then I discuss applications of the SL model to incoherent and coherent pion productions in the neutrino-nucleus scattering. I mention a further extension of this approach with a dynamical coupled-channels model developed in Excited Baryon Analysis Center of JLab.
C1 Thomas Jefferson Natl Accelerator Facil, EBAC, Newport News, VA 23606 USA.
RP Nakamura, SX (reprint author), Thomas Jefferson Natl Accelerator Facil, EBAC, Newport News, VA 23606 USA.
NR 15
TC 0
Z9 0
U1 0
U2 0
PU AMER INST PHYSICS
PI MELVILLE
PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA
SN 0094-243X
BN 978-0-7354-0977-4
J9 AIP CONF PROC
PY 2011
VL 1405
DI 10.1063/1.3661575
PG 6
WC Physics, Nuclear
SC Physics
GA BYP41
UT WOS:000299576200022
ER

PT S
AU Schmitz, DW
AF Schmitz, David W.
CA MINERvA Collaboration
BE Singh, SK
   Morfin, JG
   Sakuda, M
   Purohit, KD
TI The MINERvA Neutrino Scattering Experiment at Fermilab
SO NUINT11: THE 7TH INTERNATIONAL WORKSHOP ON NEUTRINO-NUCLEUS INTERACTIONS
   IN THE FEW GEV REGION
SE AIP Conference Proceedings
LA English
DT Proceedings Paper
CT 7th International Workshop on Neutrino-Nucleus Interactions in the Few
   GeV Region
CY MAR 07-11, 2011
CL Hemwati Nandan Bahuguna Garhwal Univ, Dehradun, INDIA
SP Dept Atom Energy (DAE), Dept Sci & Technol (DST), Fermilab, Graph Era Univ, H. N. B. Garhwal Univ, Tehri Hydro Dev Corp (THDC) India Ltd, Uttarakhand State Counsil Sci & Technol (UCOST)
HO Hemwati Nandan Bahuguna Garhwal Univ
DE neutrino; scattering; cross sections; Fermilab
AB The MINERvA experiment at Fermilab is aimed at precision measurements of neutrino interactions in nuclei for energies up to a few GeV. MINERvA makes use of a fine-grained, fully active detector design and a range of nuclear target materials. The experiment began taking data in the NuMI neutrino beam at Fermilab in late 2009 and will collect data in both the neutrino and antineutrino configurations of the beamline.
C1 [Schmitz, David W.] Fermilab Natl Accelerator Lab, Batavia, IL 60510 USA.
RP Schmitz, DW (reprint author), Fermilab Natl Accelerator Lab, POB 500, Batavia, IL 60510 USA.
OI Schmitz, David/0000-0003-2165-7389
NR 7
TC 4
Z9 4
U1 0
U2 0
PU AMER INST PHYSICS
PI MELVILLE
PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA
SN 0094-243X
BN 978-0-7354-0977-4
J9 AIP CONF PROC
PY 2011
VL 1405
DI 10.1063/1.3661594
PG 7
WC Physics, Nuclear
SC Physics
GA BYP41
UT WOS:000299576200037
ER

PT S
AU Tanaka, HK
AF Tanaka, Hide-Kazu
CA SciBooNE Collaboration
BE Singh, SK
   Morfin, JG
   Sakuda, M
   Purohit, KD
TI Neutrino Induced Pion Production at SciBooNE
SO NUINT11: THE 7TH INTERNATIONAL WORKSHOP ON NEUTRINO-NUCLEUS INTERACTIONS
   IN THE FEW GEV REGION
SE AIP Conference Proceedings
LA English
DT Proceedings Paper
CT 7th International Workshop on Neutrino-Nucleus Interactions in the Few
   GeV Region
CY MAR 07-11, 2011
CL Hemwati Nandan Bahuguna Garhwal Univ, Dehradun, INDIA
SP Dept Atom Energy (DAE), Dept Sci & Technol (DST), Fermilab, Graph Era Univ, H. N. B. Garhwal Univ, Tehri Hydro Dev Corp (THDC) India Ltd, Uttarakhand State Counsil Sci & Technol (UCOST)
HO Hemwati Nandan Bahuguna Garhwal Univ
DE neutrino-nucleus cross-section; coherent pion production
AB We report measurements of neutrino induced pion production processes on carbon target with an average energy of similar to 0.8 GeV by SciBooNE experiment at Fermilab. These measurements are important inputs for current and future accelerator-based neutrino oscillation experiments in the interpretation of neutrino oscillation signals.
C1 [Tanaka, Hide-Kazu; SciBooNE Collaboration] Brookhaven Natl Lab, Upton, NY 11973 USA.
RP Tanaka, HK (reprint author), Brookhaven Natl Lab, Upton, NY 11973 USA.
NR 10
TC 1
Z9 1
U1 0
U2 0
PU AMER INST PHYSICS
PI MELVILLE
PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA
SN 0094-243X
BN 978-0-7354-0977-4
J9 AIP CONF PROC
PY 2011
VL 1405
DI 10.1063/1.3661568
PG 6
WC Physics, Nuclear
SC Physics
GA BYP41
UT WOS:000299576200016
ER

PT S
AU Zeller, GP
AF Zeller, G. P.
BE Singh, SK
   Morfin, JG
   Sakuda, M
   Purohit, KD
TI Highlights from NuInt11
SO NUINT11: THE 7TH INTERNATIONAL WORKSHOP ON NEUTRINO-NUCLEUS INTERACTIONS
   IN THE FEW GEV REGION
SE AIP Conference Proceedings
LA English
DT Proceedings Paper
CT 7th International Workshop on Neutrino-Nucleus Interactions in the Few
   GeV Region
CY MAR 07-11, 2011
CL Hemwati Nandan Bahuguna Garhwal Univ, Dehradun, INDIA
SP Dept Atom Energy (DAE), Dept Sci & Technol (DST), Fermilab, Graph Era Univ, H. N. B. Garhwal Univ, Tehri Hydro Dev Corp (THDC) India Ltd, Uttarakhand State Counsil Sci & Technol (UCOST)
HO Hemwati Nandan Bahuguna Garhwal Univ
DE neutrino; interactions; nuclear effects
ID NEUTRINO-NUCLEUS INTERACTIONS; DETECTOR; REGION; NOMAD
AB We have seen significant advancement in our understanding of few-GeV neutrino-nucleus interactions since the time of the first NuInt workshop in 2001. Now ten years later, we reflect on our progress. Highlights from the NuInt11 workshop are presented along with some suggestions for future directions.
C1 Fermilab Natl Accelerator Lab, Batavia, IL 60510 USA.
RP Zeller, GP (reprint author), Fermilab Natl Accelerator Lab, POB 500, Batavia, IL 60510 USA.
NR 26
TC 1
Z9 1
U1 0
U2 0
PU AMER INST PHYSICS
PI MELVILLE
PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA
SN 0094-243X
BN 978-0-7354-0977-4
J9 AIP CONF PROC
PY 2011
VL 1405
DI 10.1063/1.3661614
PG 6
WC Physics, Nuclear
SC Physics
GA BYP41
UT WOS:000299576200054
ER

PT J
AU Kemp, M
   Richardson, B
   Love, L
   Rodgers, T
   Nelson, K
   Dixon, T
AF Kemp, Mathieu
   Richardson, Bradley
   Love, Lonnie
   Rodgers, Tony
   Nelson, Kurt
   Dixon, Tracy
GP IEEE
TI Analysis of Manipulator Arm Steadiness During Ship-Hull Mine
   Neutralization by a UUV
SO OCEANS 2011
LA English
DT Proceedings Paper
CT MTS/IEEE OCEANS Conference
CY SEP 19-22, 2011
CL Kona, HI
SP Marine Technol Soc (MTS), IEEE, OES
DE ship-hull inspection; mine neutralization; UUV; manipulator arm;
   modeling
AB Accurate tool placement is an essential element of tele-operated ship-hull mine neutralization. In this article we present a framework to analyze the stability of a UUV-mounted manipulator arm during neutralization. Our principal result is a relationship between rate of arm motion and minimum vehicle thrust required to maintain steadiness.
C1 [Kemp, Mathieu] Bluefin Robot Corp, Quincy, MA 02169 USA.
   [Richardson, Bradley; Love, Lonnie] Oak Ridge Natl Lab, Oak Ridge, TN USA.
   [Rodgers, Tony; Nelson, Kurt; Dixon, Tracy] Orca Maritime Inc, Imperial Beach, CA USA.
RP Kemp, M (reprint author), Bluefin Robot Corp, Quincy, MA 02169 USA.
EM mkemp@bluefinrobotics.com
FU Office of Naval Research [N00014-11-C-0143]
FX This work was funded by the Office of Naval Research under contract
   N00014-11-C-0143. We thank Brian Almquist, Victoria Steward, EODC John
   Fleming, and EOD1 Jami Souffront for insightful comments on current and
   future ship hull neutralization practice.
NR 13
TC 0
Z9 0
U1 0
U2 0
PU IEEE
PI NEW YORK
PA 345 E 47TH ST, NEW YORK, NY 10017 USA
BN 978-0-933957-39-8
PY 2011
PG 5
WC Engineering, Multidisciplinary; Engineering, Electrical & Electronic
SC Engineering
GA BYJ22
UT WOS:000299005800104
ER

PT B
AU Lawson, MJ
   Li, Y
   Sale, DC
AF Lawson, Michael J.
   Li, Ye
   Sale, Danny C.
GP ASME
TI DEVELOPMENT AND VERIFICATION OF A COMPUTATIONAL FLUID DYNAMICS MODEL OF
   A HORIZONTAL-AXIS TIDAL CURRENT TURBINE
SO OMAE2011: PROCEEDINGS OF THE ASME 30TH INTERNATIONAL CONFERENCE ON
   OCEAN, OFFSHORE AND ARCTIC ENGINEERING, VOL 5: OCEAN SPACE UTILIZATION ;
   OCEAN RENEWABLE ENERGY
LA English
DT Proceedings Paper
CT 30th International Conference on Ocean, Offshore and Arctic Engineering
CY JUN 19-24, 2011
CL Rotterdam, NETHERLANDS
SP ASME, Ocean Offshore & Arctic Engn Div
ID MARINE CURRENT TURBINES; HYDRODYNAMIC PERFORMANCE; FLOW CONDITIONS;
   PREDICTIONS; DESIGN; POWER
AB This paper describes the development of a computational fluid dynamics (CFD) methodology to simulate the hydrodynamics of horizontal-axis tidal current turbines (HATTs). First, an HATT blade was designed using the blade element momentum method in conjunction with a genetic optimization algorithm. Several unstructured computational grids were generated using this blade geometry and steady CFD simulations were used to perform a grid resolution study. Transient simulations were then performed to determine the effect of time-dependent flow phenomena and the size of the computational timestep on the numerical solution. Qualitative measures of the CFD solutions were independent of the grid resolution. Conversely, quantitative comparisons of the results indicated that the use of coarse computational grids results in an under prediction of the hydrodynamic forces on the turbine blade in comparison to the forces predicted using more resolved grids. For the turbine operating conditions considered in this study, the effect of the computational timestep on the CFD solution was found to be minimal, and the results from steady and transient simulations were in good agreement. Additionally, the CFD results were compared to corresponding blade element momentum method calculations and reasonable agreement was shown. Nevertheless, we expect that for other turbine operating conditions, where the flow over the blade is separated, transient simulations will be required.
C1 [Lawson, Michael J.; Li, Ye] Natl Wind Technol Ctr, Natl Renewable Energy Lab, Golden, CO 80401 USA.
   [Sale, Danny C.] Univ Washington, Mech Engn Dept, Seattle, WA 98195 USA.
RP Lawson, MJ (reprint author), Natl Wind Technol Ctr, Natl Renewable Energy Lab, Golden, CO 80401 USA.
EM michael.lawson@nrel.gov; ye.li@nrel.gov; sale.danny@gmail.com
NR 19
TC 1
Z9 1
U1 0
U2 3
PU AMER SOC MECHANICAL ENGINEERS
PI NEW YORK
PA THREE PARK AVENUE, NEW YORK, NY 10016-5990 USA
BN 978-0-7918-4437-3
PY 2011
BP 711
EP +
PG 3
WC Engineering, Ocean; Engineering, Mechanical
SC Engineering
GA BDT21
UT WOS:000314736400082
ER

PT B
AU Bir, GS
   Lawson, MJ
   Li, Y
AF Bir, Gunjit S.
   Lawson, Michael J.
   Li, Ye
GP ASME
TI STRUCTURAL DESIGN OF A HORIZONTAL-AXIS TIDAL CURRENT TURBINE COMPOSITE
   BLADE
SO OMAE2011: PROCEEDINGS OF THE ASME 30TH INTERNATIONAL CONFERENCE ON
   OCEAN, OFFSHORE AND ARCTIC ENGINEERING, VOL 5: OCEAN SPACE UTILIZATION ;
   OCEAN RENEWABLE ENERGY
LA English
DT Proceedings Paper
CT 30th International Conference on Ocean, Offshore and Arctic Engineering
CY JUN 19-24, 2011
CL Rotterdam, NETHERLANDS
SP ASME, Ocean Offshore & Arctic Engn Div
AB This paper describes the structural design of a tidal turbine composite blade. The structural design is preceded by two steps: hydrodynamic design and determination of extreme loads. The hydrodynamic design provides the chord and twist distributions along the blade length that result in optimal performance of the tidal turbine over its lifetime. The extreme loads, i.e. the extreme flap and edgewise loads that the blade would likely encounter over its lifetime, are associated with extreme tidal flow conditions and are obtained using a computational fluid dynamics (CFD) software. Given the blade external shape and the extreme loads, we use a laminate-theory-based structural design to determine the optimal layout of composite laminas such that the ultimate-strength and buckling-resistance criteria are satisfied at all points in the blade. The structural design approach allows for arbitrary specification of the chord, twist, and airfoil geometry along the blade and an arbitrary number of shear webs. In addition, certain fabrication criteria are imposed, for example, each composite laminate must be an integral multiple of its constituent ply thickness. In the present effort, the structural design uses only static extreme loads; dynamic-loads-based fatigue design will be addressed in the future. Following the blade design, we compute the distributed structural properties, i.e. flap stiffness, edgewise stiffness, torsion stiffness, mass, moments of inertia, elastic-axis offset, and center-of-mass offset along the blade. Such properties are required by hydro-elastic codes to model the tidal current turbine and to perform modal, stability, loads, and response analyses.
C1 [Bir, Gunjit S.; Lawson, Michael J.; Li, Ye] Natl Renewable Energy Lab, Golden, CO 80401 USA.
RP Bir, GS (reprint author), Natl Renewable Energy Lab, Golden, CO 80401 USA.
EM gunjit.bir@nrel.gov; michael.lawson@nrel.gov; ye.li@nrel.gov
NR 11
TC 1
Z9 1
U1 1
U2 5
PU AMER SOC MECHANICAL ENGINEERS
PI NEW YORK
PA THREE PARK AVENUE, NEW YORK, NY 10016-5990 USA
BN 978-0-7918-4437-3
PY 2011
BP 797
EP 808
PG 12
WC Engineering, Ocean; Engineering, Mechanical
SC Engineering
GA BDT21
UT WOS:000314736400091
ER

PT J
AU Bauman, A
   Higdon, R
   Rapson, S
   Loiue, B
   Hogan, J
   Stacy, R
   Napuli, A
   Guo, WJ
   van Voorhis, W
   Roach, J
   Lu, V
   Landorf, E
   Stewart, E
   Kolker, N
   Collart, F
   Myler, P
   van Belle, G
   Kolker, E
AF Bauman, Andrew
   Higdon, Roger
   Rapson, Sean
   Loiue, Brenton
   Hogan, Jason
   Stacy, Robin
   Napuli, Alberto
   Guo, Wenjin
   van Voorhis, Wesley
   Roach, Jared
   Lu, Vincent
   Landorf, Elizabeth
   Stewart, Elizabeth
   Kolker, Natali
   Collart, Frank
   Myler, Peter
   van Belle, Gerald
   Kolker, Eugene
TI Design and Initial Characterization of the SC-200 Proteomics Standard
   Mixture
SO OMICS-A JOURNAL OF INTEGRATIVE BIOLOGY
LA English
DT Article
ID PROTEIN IDENTIFICATION; PEPTIDE; EXPRESSION; TANDEM; INDEX
AB High-throughput (HTP) proteomics studies generate large amounts of data. Interpretation of these data requires effective approaches to distinguish noise from biological signal, particularly as instrument and computational capacity increase and studies become more complex. Resolving this issue requires validated and reproducible methods and models, which in turn requires complex experimental and computational standards. The absence of appropriate standards and data sets for validating experimental and computational workflows hinders the development of HTP proteomics methods. Most protein standards are simple mixtures of proteins or peptides, or undercharacterized reference standards in which the identity and concentration of the constituent proteins is unknown. The Seattle Children's 200 (SC-200) proposed proteomics standard mixture is the next step toward developing realistic, fully characterized HTP proteomics standards. The SC-200 exhibits a unique modular design to extend its functionality, and consists of 200 proteins of known identities and molar concentrations from 6 microbial genomes, distributed into 10 molar concentration tiers spanning a 1,000-fold range. We describe the SC-200's design, potential uses, and initial characterization. We identified 84% of SC-200 proteins with an LTQ-Orbitrap and 65% with an LTQ-Velos (false discovery rate = 1% for both). There were obvious trends in success rate, sequence coverage, and spectral counts with protein concentration; however, protein identification, sequence coverage, and spectral counts vary greatly within concentration levels.
C1 [Kolker, Eugene] Seattle Childrens Res Inst, Bioinformat & High Throughput Anal Lab, Childrens Res Inst, Seattle, WA 98109 USA.
   [Kolker, Natali] Seattle Childrens Hosp, Seattle Childrens Res Inst, Seattle, WA USA.
   [Hogan, Jason] Fred Hutchinson Canc Res Ctr, Seattle, WA 98104 USA.
   [Stacy, Robin; Guo, Wenjin] Seattle Biomed Res Inst, Seattle Struct Genom Ctr Infect Dis, Seattle, WA 98109 USA.
   [Myler, Peter] Univ Washington, Seattle Struct Genom Ctr Infect Dis, Seattle Biomed Res Inst, Seattle, WA 98195 USA.
   [Roach, Jared] Inst Syst Biol, Seattle, WA USA.
   [Lu, Vincent; Landorf, Elizabeth; Collart, Frank] Argonne Natl Lab, Argonne, IL 60439 USA.
   [Kolker, Eugene] Univ Washington, Seattle Childrens Hosp, Seattle, WA 98195 USA.
RP Kolker, E (reprint author), Seattle Childrens Res Inst, Bioinformat & High Throughput Anal Lab, Childrens Res Inst, 1900 9th Ave, Seattle, WA 98109 USA.
EM eugene.kolker@seattlechildrens.org
RI Kolker, Eugene/C-6711-2008; 
OI Myler, Peter/0000-0002-0056-0513; Collart, Frank/0000-0001-6942-4483
FU NIH [5R01 GM076680-02 (NIGMS)]; OBER, DOE's Office of Science; NIH
   (NIAID) [HHSN272200700057C]
FX We thank David Goodlett, Winston Haynes, Evelyne Kolker, David Lipman,
   Andrew Lowe, Arnold Smith, and Charles Smith for their critical reading
   and insightful discussions. The support from NIH 5R01 GM076680-02
   (NIGMS) to E.K. is greatly appreciated. This research was supported in
   part by a grant from the OBER, DOE's Office of Science to F.R.C. and
   Federal Contract No. HHSN272200700057C from the NIH (NIAID) to P.J.M. We
   also thank the entire SSGCID staff for their efforts in preparing the
   proteins.
NR 21
TC 5
Z9 5
U1 1
U2 1
PU MARY ANN LIEBERT INC
PI NEW ROCHELLE
PA 140 HUGUENOT STREET, 3RD FL, NEW ROCHELLE, NY 10801 USA
SN 1536-2310
J9 OMICS
JI OMICS
PD JAN
PY 2011
VL 15
IS 1-2
BP 73
EP 82
DI 10.1089/omi.2010.0118
PG 10
WC Biotechnology & Applied Microbiology; Genetics & Heredity
SC Biotechnology & Applied Microbiology; Genetics & Heredity
GA 713GW
UT WOS:000286724500008
PM 21250827
ER

PT J
AU Park, B
   Jung, IW
   Provine, J
   Shambat, G
   Vuckovic, J
   Howe, RT
   Solgaard, O
AF Park, Bryan
   Jung, Il Woong
   Provine, J.
   Shambat, Gary
   Vuckovic, Jelena
   Howe, Roger T.
   Solgaard, Olav
GP IEEE
TI Double-Layer Silicon Photonic Crystal Fiber Tip Sensor
SO OMN2011: 16TH INTERNATIONAL CONFERENCE ON OPTICAL MEMS AND NANOPHOTONICS
LA English
DT Proceedings Paper
CT 16th International Conference on Optical MEMS and Nanophotonics (OMN)
CY AUG 08-11, 2011
CL Istanbul, TURKEY
SP IEEE Photon Soc, TUBITAK, Aselsan, KOC Univ
DE double-layer photonic crystal; fiber sensor; refractive index sensing;
   GOPHER; epoxy bonding
AB We describe a double-layer monolithic silicon photonic crystal (PC) fiber tip sensor. The PC is fabricated using wafer-scale Si processing and epoxy bonding to the fiber. The sensor has sharper resonances and higher sensitivity to refractive index than previously-reported single-layer PC fiber tip sensors. The bonding technique enables batch production.
C1 [Park, Bryan; Provine, J.; Shambat, Gary; Vuckovic, Jelena; Howe, Roger T.; Solgaard, Olav] Stanford Univ, Edward L Ginzton Lab, Stanford, CA 94305 USA.
   [Jung, Il Woong] Argonne Natl Lab, Ctr Nanoscale Mat, 9700 S Cass Ave, Argonne, IL 60439 USA.
RP Park, B (reprint author), Stanford Univ, Edward L Ginzton Lab, Stanford, CA 94305 USA.
EM insun@stanford.edu
FU Defense Advanced Research Projects Agency (DARPA) N/MEMS S&T
   Fundamentals program [N66001-10-1-4004]; Space and Naval Warfare Systems
   Center Pacific (SPAWAR); Boeing company [33130]
FX This work was sponsored by the Defense Advanced Research Projects Agency
   (DARPA) N/MEMS S&T Fundamentals program under grant no. N66001-10-1-4004
   issued by the Space and Naval Warfare Systems Center Pacific (SPAWAR)
   and the Boeing company under contract #33130.
NR 12
TC 1
Z9 1
U1 0
U2 1
PU IEEE
PI NEW YORK
PA 345 E 47TH ST, NEW YORK, NY 10017 USA
BN 978-1-4577-0336-2
PY 2011
BP 97
EP +
PG 2
WC Engineering, Electrical & Electronic; Nanoscience & Nanotechnology
SC Engineering; Science & Technology - Other Topics
GA BYB82
UT WOS:000297850100040
ER

PT J
AU Liu, XP
   Mallapragada, SK
AF Liu, Xunpei
   Mallapragada, Surya K.
BE Pramatarova, L
TI Bioinspired Synthesis of Organic/Inorganic Nanocomposite Materials
   Mediated by Biomolecules
SO ON BIOMIMETICS
LA English
DT Article; Book Chapter
ID BIOMIMETIC SYNTHESIS; LOW-TEMPERATURE; MAGNETOSOME FORMATION;
   NANOCRYSTALS; PROTEIN; BONE; SILICATEIN; SURFACE; BIOMINERALIZATION;
   MINERALIZATION
C1 [Liu, Xunpei] Iowa State Univ, Dept Chem & Biol Engn, Ames, IA USA.
   Ames Lab, Ames, IA USA.
RP Liu, XP (reprint author), Iowa State Univ, Dept Chem & Biol Engn, Ames, IA USA.
NR 75
TC 0
Z9 0
U1 0
U2 0
PU INTECH EUROPE
PI RIJEKA
PA JANEZA TRDINE9, RIJEKA, 51000, CROATIA
BN 978-953-307-271-5
PY 2011
BP 229
EP 250
D2 10.5772/774
PG 22
WC Biotechnology & Applied Microbiology; Engineering, Biomedical; Materials
   Science, Biomaterials
SC Biotechnology & Applied Microbiology; Engineering; Materials Science
GA BE9UK
UT WOS:000378207100012
ER

PT S
AU Kaushik, D
   Keyes, D
   Balay, S
   Smith, B
AF Kaushik, Dinesh
   Keyes, David
   Balay, Satish
   Smith, Barry
BE Chapman, BM
   Gropp, WD
   Kumaran, K
   Muller, MS
TI Hybrid Programming Model for Implicit PDE Simulations on Multicore
   Architectures
SO OPENMP IN THE PETASCALE ERA, (IWOMP 2011)
SE Lecture Notes in Computer Science
LA English
DT Proceedings Paper
CT 7th International Workshop on OpenMP (IWOMP)
CY JUN 13-15, 2011
CL Chicago, IL
AB The complexity of programming modern multicore processor based clusters is rapidly rising, with GPUs adding further demand for fine-grained parallelism. This paper analyzes the performance of the hybrid (MPI+OpenMP) programming model in the context of an implicit unstructured mesh CFD code. At the implementation level, the effects of cache locality, update management, work division, and synchronization frequency are studied. The hybrid model presents interesting algorithmic opportunities as well: the convergence of linear system solver is quicker than the pure MPI case since the parallel preconditioner stays stronger when hybrid model is used. This implies significant savings in the cost of communication and synchronization (explicit and implicit). Even though OpenMP based parallelism is easier to implement (with in a subdomain assigned to one MPI process for simplicity), getting good performance needs attention to data partitioning issues similar to those in the message-passing case.
C1 [Kaushik, Dinesh; Keyes, David] King Abdullah Univ Sci & Technol, Thuwal, Saudi Arabia.
   [Balay, Satish; Smith, Barry] Argonne Natl Lab, Argonne, IL 60439 USA.
RP Kaushik, D (reprint author), King Abdullah Univ Sci & Technol, Thuwal, Saudi Arabia.
EM dinesh.kaushik@kaust.edu.sa; david.keyes@kaust.edu.sa;
   balay@mcs.anl.gov; bsmith@mcs.anl.gov
FU Office of Science of the U.S. Department of Energy [DE-AC02-06CH11357]
FX We thank William Gropp of University of Illinois at Urbana Champaign for
   many helpful discussions. For computer time, this research used
   resources of the Supercomputing Laboratory at King Abdullah University
   of Science and Technology (KAUST), and the Argonne Leadership Computing
   Facility (ALCF) at Argonne National Laboratory. ALCF is supported by the
   Office of Science of the U.S. Department of Energy under contract
   DE-AC02-06CH11357.
NR 10
TC 1
Z9 1
U1 0
U2 0
PU SPRINGER-VERLAG BERLIN
PI BERLIN
PA HEIDELBERGER PLATZ 3, D-14197 BERLIN, GERMANY
SN 0302-9743
BN 978-3-642-21487-5
J9 LECT NOTES COMPUT SC
PY 2011
VL 6665
BP 12
EP 21
PG 10
WC Computer Science, Theory & Methods
SC Computer Science
GA BG7ZP
UT WOS:000392125400002
ER

PT S
AU Beyer, JC
   Stotzer, EJ
   Hart, A
   de Supinski, BR
AF Beyer, James C.
   Stotzer, Eric J.
   Hart, Alistair
   de Supinski, Bronis R.
BE Chapman, BM
   Gropp, WD
   Kumaran, K
   Muller, MS
TI OpenMP for Accelerators
SO OPENMP IN THE PETASCALE ERA, (IWOMP 2011)
SE Lecture Notes in Computer Science
LA English
DT Proceedings Paper
CT 7th International Workshop on OpenMP (IWOMP)
CY JUN 13-15, 2011
CL Chicago, IL
DE OpenMP; Accelerator; GPU; DSP; CUDA
AB OpenMP [14] is the dominant programming model for shared-memory parallelism in C, C++ and Fortran due to its easy-to-use directive-based style, portability and broad support by compiler vendors. Compute-intensive application regions are increasingly being accelerated using devices such as GPUs and DSPs, and a programming model with similar characteristics is needed here. This paper presents extensions to OpenMP that provide such a programming model. Our results demonstrate that a high-level programming model can provide accelerated performance comparable to that of hand-coded implementations in CUDA.
C1 [Beyer, James C.] Cray Inc, 380 Jackson St,Suite 210 St, St Paul, MN 55101 USA.
   [Stotzer, Eric J.] Texas Instruments Inc, Stafford, TX USA.
   [Hart, Alistair] Univ Edinburgh, EPCC, Cray European Exascale Res Initiat, Edinburgh EH8 9YL, Midlothian, Scotland.
   [de Supinski, Bronis R.] Lawrence Livermore Natl Lab, Ctr Appl Sci Comp, Livermore, CA USA.
RP Beyer, JC (reprint author), Cray Inc, 380 Jackson St,Suite 210 St, St Paul, MN 55101 USA.
EM beyerj@cray.com; estotzer@ti.com; ahart@cray.com; bronis@llnl.gov
FU U.S. Department of Energy by Lawrence Livermore National Laboratory
   [DEAC52-07NA27344, LLNL-CONF-474253]
FX The authors would like to acknowledge the accelerator sub-committee
   members and the language committee members for their contributions to
   this work. This work was performed in part under the auspices of the
   U.S. Department of Energy by Lawrence Livermore National Laboratory
   under Contract DEAC52-07NA27344 (LLNL-CONF-474253).
NR 15
TC 4
Z9 4
U1 0
U2 0
PU SPRINGER-VERLAG BERLIN
PI BERLIN
PA HEIDELBERGER PLATZ 3, D-14197 BERLIN, GERMANY
SN 0302-9743
BN 978-3-642-21487-5
J9 LECT NOTES COMPUT SC
PY 2011
VL 6665
BP 108
EP 121
PG 14
WC Computer Science, Theory & Methods
SC Computer Science
GA BG7ZP
UT WOS:000392125400009
ER

PT S
AU Kunkel, BM
   Su, YF
   Tonkyn, RG
   Stephan, EG
   Joly, AG
   Birnbaum, JC
   Jarman, KH
   Johnson, TJ
AF Kunkel, Brenda M.
   Su, Yin-Fong
   Tonkyn, Russell G.
   Stephan, Eric G.
   Joly, Alan G.
   Birnbaum, Jerome C.
   Jarman, Kristin H.
   Johnson, Timothy J.
BE Lewis, C
   Burgess, D
   Zamboni, R
   Kajzar, F
   Szep, AA
   Gruneisen, MT
   Dusek, M
   Rarity, JG
TI Raman Database Considerations for Near-Infrared Systems
SO OPTICS AND PHOTONICS FOR COUNTERTERRORISM AND CRIME FIGHTING VII OPTICAL
   MATERIALS IN DEFENCE SYSTEMS TECHNOLOGY VIII AND QUANTUM-PHYSICS-BASED
   INFORMATION SECURITY
SE Proceedings of SPIE
LA English
DT Proceedings Paper
CT Conference on Optics and Photonics for Counterterrorism and Crime
   Fighting VII/Optical Materials in Defence Systems Technology
   VIII/Quantum-Physics-Based Information Security
CY SEP 19-21, 2011
CL Prague, CZECH REPUBLIC
SP SPIE
DE Raman spectroscopy; databases; trace detection; near-infrared; FT-Raman
ID GAS-PHASE; SPECTROSCOPY; SPECTROMETERS; CALIBRATION; INTENSITIES;
   SCATTERING
AB For Raman spectroscopy the ability to detect is often limited by the existence and quality of the reference library to which field spectra are compared. Developing such databases is often labor- and resource-intensive; typically the generated data are not transferred to other instruments. Still other considerations may exist for comparing data at visible and ultraviolet excitation wavelengths such as resonance enhancement. However, for the common near-infrared wavelengths of 785, 830, 960, 1047 and 1064 nm where this is normally of a lesser concern, it is logical to consider whether data can be ported from one spectrometer to another so as to obviate the expensive and time-consuming process of generating reference data for each system. The present experiment generated a list of 125 chemical and common substances and formed a database from their corresponding 1064 nm spectra. The same molecules were then measured using a 785 nm system. The new spectra were treated as "unknowns" and compared to the 1064 nm database using a commercial search algorithm. We found that at least 108 of the 125 spectra recorded at 785 nm were correctly identified using the search algorithm. For the few that were incorrectly identified, in most cases the spectra were extremely similar or the 785 nm signal was degraded due to fluorescence, as would occur regardless of reference data. Our results indicate that if the spectrometers are properly calibrated on both their wavelength and intensity axes, "foreign" data recorded at a different NIR wavelength can be successfully used as reference libraries.
C1 [Kunkel, Brenda M.; Su, Yin-Fong; Tonkyn, Russell G.; Stephan, Eric G.; Joly, Alan G.; Birnbaum, Jerome C.; Jarman, Kristin H.; Johnson, Timothy J.] Pacific NW Natl Lab, Richland, WA 99352 USA.
RP Kunkel, BM (reprint author), Pacific NW Natl Lab, POB 999, Richland, WA 99352 USA.
EM timothy.johnson@pnnl.gov
OI Stephan, Eric/0000-0002-8155-6806
NR 25
TC 1
Z9 1
U1 1
U2 3
PU SPIE-INT SOC OPTICAL ENGINEERING
PI BELLINGHAM
PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA
SN 0277-786X
BN 978-0-81948-817-6
J9 PROC SPIE
PY 2011
VL 8189
AR 818905
DI 10.1117/12.898368
PG 9
WC Optics; Physics, Applied
SC Optics; Physics
GA BXY58
UT WOS:000297629200005
ER

PT S
AU Schneider, MDW
   Valentine, NB
   Johnson, TJ
AF Schneider, Matthew D. W.
   Valentine, Nancy B.
   Johnson, Timothy J.
BE Lewis, C
   Burgess, D
   Zamboni, R
   Kajzar, F
   Szep, AA
   Gruneisen, MT
   Dusek, M
   Rarity, JG
TI Infrared Signatures to Discriminate Viability of Autoclaved Bacillus
   Spores
SO OPTICS AND PHOTONICS FOR COUNTERTERRORISM AND CRIME FIGHTING VII OPTICAL
   MATERIALS IN DEFENCE SYSTEMS TECHNOLOGY VIII AND QUANTUM-PHYSICS-BASED
   INFORMATION SECURITY
SE Proceedings of SPIE
LA English
DT Proceedings Paper
CT Conference on Optics and Photonics for Counterterrorism and Crime
   Fighting VII/Optical Materials in Defence Systems Technology
   VIII/Quantum-Physics-Based Information Security
CY SEP 19-21, 2011
CL Prague, CZECH REPUBLIC
SP SPIE
DE Infrared spectroscopy; FTIR; Microbiological organisms; Bacillus;
   endospores
ID CALCIUM DIPICOLINATE TRIHYDRATE; FT-IR SPECTROSCOPY; MASS-SPECTROMETRY;
   RAMAN-SPECTROSCOPY; STATISTICAL-ANALYSIS; BACTERIAL-SPORES;
   CLASSIFICATION; IDENTIFICATION; SPECTRA; CELLS
AB Optical methods can offer good sensitivity for detecting small amounts of chemicals and biologicals, and as these methods mature, are some of the few techniques that can offer true standoff detection. For detection of biological species, determining the viability is clearly important: Certain species of gram-positive bacteria are capable of forming endospores, specialized structures that arise when living conditions become unfavorable or little growth medium is available. Spores are also resistant to many chemicals as well as changes in heat or pH; such spores can remain dormant from months to years until more favorable conditions arise, resulting in germination back to the vegetative state. This persistence characteristic of bacterial spores allows for contamination of a surface (e.g. food or medical equipment) even after the surface has been nominally cleaned. Bacterial spores have also been used as biological weapons, as in the case of B. anthracis. Thus, having rapid analytical methods to determine a spore's viability after attempts to clean a given environment is crucial. The increasing availability of portable spectrometers may provide a key to such rapid onsite analysis. The present study was designed to determine whether infrared spectroscopy may be used to differentiate between viable vs. dead B. subtilis and B. atrophaeus spores. Preliminary results show that the reproducible differences in the IR signatures can be used to identify the viable vs. the autoclaved (dead) spores.
C1 [Schneider, Matthew D. W.; Valentine, Nancy B.; Johnson, Timothy J.] Pacific NW Natl Lab, Richland, WA 99352 USA.
RP Schneider, MDW (reprint author), Pacific NW Natl Lab, POB 999, Richland, WA 99352 USA.
EM timothy.johnson@pnnl.gov
NR 26
TC 1
Z9 1
U1 1
U2 7
PU SPIE-INT SOC OPTICAL ENGINEERING
PI BELLINGHAM
PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA
SN 0277-786X
BN 978-0-81948-817-6
J9 PROC SPIE
PY 2011
VL 8189
AR 818908
DI 10.1117/12.897944
PG 6
WC Optics; Physics, Applied
SC Optics; Physics
GA BXY58
UT WOS:000297629200007
ER

PT S
AU Ison, AM
   Sanchez, RM
   Kumpunen, MA
   Dilworth, SG
   Martin, JW
   Chaplya, PM
   Franklin, JW
AF Ison, Aaron M.
   Sanchez, Richard M.
   Kumpunen, Mark A.
   Dilworth, Shayne G.
   Martin, Jeffrey W.
   Chaplya, Pavel M.
   Franklin, John W.
BE Hatheway, AE
TI Optomechanical Design for Cost Effective DEMVAL Systems
SO OPTOMECHANICS 2011: INNOVATIONS AND SOLUTIONS
SE Proceedings of SPIE
LA English
DT Proceedings Paper
CT Conference on Optomechanics - Innovations and Solutions
CY AUG 22-25, 2011
CL San Diego, CA
SP SPIE
DE opto-mechanical; telescope; alignment
AB Sticker shock for optomechanical hardware designed for advanced optical DEMVAL systems can lead to program loss. In optomechanical design it is important to manage this risk through easily manufacturable and inexpensive hardware to meet demands of lower budget programs. The optical and optomechanical design teams must work closely to optimize system design for ease of manufacture, and assembly, while at the same time minimizing the impacts to system performance. Effective teaming often results in unique/creative design solutions which enable future system development. Outlined are some novel optomechanical structure concepts, with 5 degrees of freedom (DOF), used to design a low cost DEMVAL optical system. The concepts discussed include inexpensive repeatable magnetic kinematic mounts, flexure rings for lens preloading, simplistic drop-in lens housing designs, and adjustable tooling ball metering rods which accommodate alignment in 5 DOF.
C1 [Ison, Aaron M.; Sanchez, Richard M.; Kumpunen, Mark A.; Dilworth, Shayne G.; Martin, Jeffrey W.; Chaplya, Pavel M.; Franklin, John W.] Sandia Natl Labs, Albuquerque, NM 87123 USA.
RP Ison, AM (reprint author), Sandia Natl Labs, 1515 Eubank Blvd SE, Albuquerque, NM 87123 USA.
EM amison@sandia.gov
NR 0
TC 0
Z9 0
U1 0
U2 0
PU SPIE-INT SOC OPTICAL ENGINEERING
PI BELLINGHAM
PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA
SN 0277-786X
BN 978-0-81948-735-3
J9 PROC SPIE
PY 2011
VL 8125
AR 812502
DI 10.1117/12.893986
PG 12
WC Optics; Physics, Applied
SC Optics; Physics
GA BXY71
UT WOS:000297635000001
ER

PT S
AU Shu, D
   Stoupin, S
   Khachatryan, R
   Goetze, K
   Roberts, T
   Shvyd'ko, Y
AF Shu, D.
   Stoupin, S.
   Khachatryan, R.
   Goetze, K.
   Roberts, T.
   Shvyd'ko, Yu.
BE Hatheway, AE
TI Optomechanical Design of Ultrahigh-Resolution Monochromator and Analyzer
   for Inelastic X-ray Scattering Spectrometer at the Advanced Photon
   Source
SO OPTOMECHANICS 2011: INNOVATIONS AND SOLUTIONS
SE Proceedings of SPIE
LA English
DT Proceedings Paper
CT Conference on Optomechanics - Innovations and Solutions
CY AUG 22-25, 2011
CL San Diego, CA
SP SPIE
DE inelastic x-ray scattering; precision motion control; x-ray
   monochromator; x-ray analyzer
AB A prototype of a novel ultrahigh-resolution inelastic x-ray scattering spectrometer has been designed and tested at undulator-based beamline 30-ID, at the Advanced Photon Source (APS), Argonne National Laboratory. This state-of-the-art instrument is designed to meet challenging mechanical and optical specifications for producing ultrahigh-resolution inelastic x-ray scattering spectroscopy data for various scientific applications.
   The optomechanical design of the ultrahigh-resolution monochromator and analyzer for inelastic x-ray scattering spectrometer as well as the preliminary test results of its precision positioning performance are presented in this paper.
C1 [Shu, D.; Stoupin, S.; Khachatryan, R.; Goetze, K.; Roberts, T.; Shvyd'ko, Yu.] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA.
RP Shu, D (reprint author), Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA.
NR 14
TC 3
Z9 3
U1 0
U2 1
PU SPIE-INT SOC OPTICAL ENGINEERING
PI BELLINGHAM
PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA
SN 0277-786X
BN 978-0-81948-735-3
J9 PROC SPIE
PY 2011
VL 8125
AR 812507
DI 10.1117/12.894103
PG 8
WC Optics; Physics, Applied
SC Optics; Physics
GA BXY71
UT WOS:000297635000006
ER

PT S
AU Winrow, EG
   Chavez, VH
AF Winrow, Edward G.
   Chavez, Victor H.
BE Hatheway, AE
TI High-precision optical systems with inexpensive hardware: a unified
   alignment and structural design approach
SO OPTOMECHANICS 2011: INNOVATIONS AND SOLUTIONS
SE Proceedings of SPIE
LA English
DT Proceedings Paper
CT Conference on Optomechanics - Innovations and Solutions
CY AUG 22-25, 2011
CL San Diego, CA
SP SPIE
DE opto-mechanical; alignment; telescope; carbon fiber composite
AB High-precision opto-mechanical structures have historically been plagued by high costs for both hardware and the associated alignment and assembly process. This problem is especially true for space applications where only a few production units are produced. A methodology for optical alignment and optical structure design is presented which shifts the mechanism of maintaining precision from tightly toleranced, machined flight hardware to reusable, modular tooling. Using the proposed methodology, optical alignment error sources are reduced by the direct alignment of optics through their surface retroreflections (pips) as seen through a theodolite. Optical alignment adjustments are actualized through motorized, sub-micron precision actuators in 5 degrees of freedom. Optical structure hardware costs are reduced through the use of simple shapes (tubes, plates) and repeated components. This approach produces significantly cheaper hardware and more efficient assembly without sacrificing alignment precision or optical structure stability. The design, alignment plan and assembly of a 4 '' aperture, carbon fiber composite, Schmidt-Cassegrain concept telescope is presented.
C1 [Winrow, Edward G.; Chavez, Victor H.] Sandia Natl Labs, Albuquerque, NM 87123 USA.
RP Winrow, EG (reprint author), Sandia Natl Labs, 1515 Eubank Blvd SE, Albuquerque, NM 87123 USA.
EM egwinro@sandia.gov
NR 0
TC 0
Z9 0
U1 0
U2 3
PU SPIE-INT SOC OPTICAL ENGINEERING
PI BELLINGHAM
PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA
SN 0277-786X
BN 978-0-81948-735-3
J9 PROC SPIE
PY 2011
VL 8125
AR 812509
DI 10.1117/12.892635
PG 12
WC Optics; Physics, Applied
SC Optics; Physics
GA BXY71
UT WOS:000297635000007
ER

PT S
AU Xu, S
   Nagarajan, V
   Sanishvili, R
   Fischetti, RF
AF Xu, S.
   Nagarajan, V.
   Sanishvili, R.
   Fischetti, R. F.
BE Hatheway, AE
TI Alignment Protocol for Effective use of Hard X-ray Quad collimator for
   micro-crystallography
SO OPTOMECHANICS 2011: INNOVATIONS AND SOLUTIONS
SE Proceedings of SPIE
LA English
DT Proceedings Paper
CT Conference on Optomechanics - Innovations and Solutions
CY AUG 22-25, 2011
CL San Diego, CA
SP SPIE
DE Quad collimator; kinematic mounting; high resolution translation stages;
   visual alignment; Alignment protocol
AB In October 2009, a quad, mini-beam collimator was implemented at GM/CA CAT that allowed users to select between a 5, 10, or 20 micron mini-beam or a 300 micron scatter guard for macromolecular crystallography [1]. Initial alignment of each pinhole to the optical axis of each path through the mini-beam collimator is performed under an optical microscope using an alignment jig. Next, the pre-aligned collimator and its kinematic mount are moved to the beamline and attached to a pair of high precision translation stages attached to an on-axis-visualization system for viewing the protein crystal under investigation [1], [2]. The collimator is aligned to the beam axis by two angular and two translational motions. The pitch and yaw adjustments are typically only done during initial installation, and therefore are not motorized. The horizontal and vertical positions are adjusted remotely with high precision translational stages. Final alignment of the collimator is achieved using several endstation components, namely, a YAG crystal at the sample position to visualize the mini-beam, a CCD detector to record an X-ray background image, and a PIN diode to record the mini-beam intensity. The alignment protocol and its opto-mechanical instrumentation design will be discussed in detail.
C1 [Xu, S.; Nagarajan, V.; Sanishvili, R.; Fischetti, R. F.] Argonne Natl Lab, GM CA CAT, Biosci Div, Argonne, IL 60439 USA.
RP Xu, S (reprint author), Argonne Natl Lab, GM CA CAT, Biosci Div, Argonne, IL 60439 USA.
NR 7
TC 2
Z9 2
U1 0
U2 0
PU SPIE-INT SOC OPTICAL ENGINEERING
PI BELLINGHAM
PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA
SN 0277-786X
BN 978-0-81948-735-3
J9 PROC SPIE
PY 2011
VL 8125
AR 81250X
DI 10.1117/12.894262
PG 8
WC Optics; Physics, Applied
SC Optics; Physics
GA BXY71
UT WOS:000297635000030
ER

PT J
AU Pramanik, A
   Thompson, B
   Hayes, T
   Tucker, K
   Powell, DR
   Bonnesen, PV
   Ellis, ED
   Lee, KS
   Yua, HT
   Hossain, MA
AF Pramanik, Avijit
   Thompson, Bethtrice
   Hayes, Trina
   Tucker, Kimberly
   Powell, Douglas R.
   Bonnesen, Peter V.
   Ellis, Erick D.
   Lee, Ken S.
   Yua, Hongtao
   Hossain, Md. Alamgir
TI Seven-coordinate anion complex with a tren-based urea: Binding
   discrepancy of hydrogen sulfate in solid and solution states
SO ORGANIC & BIOMOLECULAR CHEMISTRY
LA English
DT Article
ID METAL-ORGANIC FRAMEWORK; CENTER-DOT-O; HOST COMPOUNDS; RECEPTOR;
   ENCAPSULATION; RECOGNITION; CHEMISTRY; DESIGN; WATER; COORDINATION
AB Structural characterization of a hydrogen sulfate complex with a tren-based urea suggests that the anion is coordinated with six NH center dot center dot center dot O bonds (d(N)center dot center dot center dot(O) = 2.857 (3) to 3.092 (3) angstrom) and one OH center dot center dot center dot O bond (d(O)center dot center dot center dot(O) = 2.57 (2) angstrom) from three receptors; however, in solution the anion is bound within the pseudo-cavity of one receptor.
C1 [Pramanik, Avijit; Thompson, Bethtrice; Hayes, Trina; Tucker, Kimberly; Ellis, Erick D.; Lee, Ken S.; Yua, Hongtao; Hossain, Md. Alamgir] Jackson State Univ, Dept Chem & Biochem, Jackson, MS 39212 USA.
   [Powell, Douglas R.] Univ Oklahoma, Dept Chem & Biochem, Norman, OK 73019 USA.
   [Bonnesen, Peter V.] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA.
RP Hossain, MA (reprint author), Jackson State Univ, Dept Chem & Biochem, 1325 JR Lynch St,POB 17910, Jackson, MS 39212 USA.
EM alamgir@chem.jsums.edu
RI Bonnesen, Peter/A-1889-2016
OI Bonnesen, Peter/0000-0002-1397-8281
FU DOE under ORNL; Division of Chemical Sciences, Geosciences, and
   Biosciences, Office of Basic Energy Sciences, U.S. Department of Energy;
   National Institutes of Health, Division of National Center for Research
   Resources [G12RR013459]; National Science Foundation [CHE-0821357,
   CHE-0130835, CHE-1056927]; University of Oklahoma
FX BT, TH and KT were supported by DOE under the Faculty and Student Teams
   (FaST) Program at ORNL hosted by Dr. Bruce A. Moyer. Participation of
   PVB and MAH was sponsored by the Division of Chemical Sciences,
   Geosciences, and Biosciences, Office of Basic Energy Sciences, U.S.
   Department of Energy. This work was supported by National Institutes of
   Health, Division of National Center for Research Resources, under Grant
   Number G12RR013459 (MAH). This material is based upon work supported by
   the National Science Foundation under CHE-0821357 (500 MHz NMR). The
   authors thank the National Science Foundation (CHE-0130835) and the
   University of Oklahoma for funds to acquire the diffractometer used in
   this work. National Science Foundation is acknowledged for a CAREER
   award (CHE-1056927) to MAH.
NR 35
TC 28
Z9 28
U1 0
U2 4
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1477-0520
J9 ORG BIOMOL CHEM
JI Org. Biomol. Chem.
PY 2011
VL 9
IS 12
BP 4444
EP 4447
DI 10.1039/c1ob05052d
PG 4
WC Chemistry, Organic
SC Chemistry
GA 772FE
UT WOS:000291218900009
PM 21424002
ER

PT J
AU Azarpira, A
   Lu, FC
   Ralpha, J
AF Azarpira, Ali
   Lu, Fachuang
   Ralpha, John
TI Reactions of dehydrodiferulates with ammonia
SO ORGANIC & BIOMOLECULAR CHEMISTRY
LA English
DT Article
ID LIGNOCELLULOSIC BIOMASS; AFEX TREATMENT; CORN STOVER; CELL-WALLS;
   LIGNIN; DIGESTIBILITY; LIGNIFICATION; IMPROVEMENTS; PRETREATMENT;
   DEGRADATION
AB Lignocellulosic materials derived from forages and agricultural residues are potential sustainable resources for production of bioethanol or other liquid biofuels. However, the natural recalcitrance of such materials to enzymatic hydrolysis is a major obstacle in their efficient utilization. In grasses, much of the recalcitrance is associated with ferulate cross-linking in the cell wall, i.e., with polysaccharide-polysaccharide cross-linking that results from ferulate dehydrodimerization or with lignin-polysaccharide cross-linking that results from the incorporation of (polysaccharide-bound) ferulates or diferulates into lignin, mainly via free-radical coupling reactions. Many pretreatment methods have been developed to address recalcitrance, with ammonia pretreatments in general, and the AFEX (Ammonia Fiber Expansion) process in particular, among the more promising methods. In order to understand the polysaccharide liberating reactions involved in the cleavage of diferulate cell wall cross-links during AFEX pretreatment, reaction products from five esters modeling the major diferulates in grass cell walls treated under AFEX-like conditions were separated and characterized by NMR and HR-MS. Results from this study indicate that, beyond the anticipated amide products, a range of degradation products derive from an array of cleavage and substitution reactions, and reveal various pathways for incorporating ammonia-based nitrogen into biomass.
C1 [Azarpira, Ali; Lu, Fachuang; Ralpha, John] Univ Wisconsin, DOE Great Lakes Bioenergy Res Ctr, Madison, WI 53726 USA.
   [Lu, Fachuang; Ralpha, John] Univ Wisconsin, Dept Biochem, Madison, WI 53726 USA.
   [Lu, Fachuang; Ralpha, John] Univ Wisconsin, Wisconsin Bioenergy Initiat, Madison, WI 53726 USA.
RP Azarpira, A (reprint author), Univ Wisconsin, DOE Great Lakes Bioenergy Res Ctr, Madison, WI 53726 USA.
EM azarpira@wisc.edu; fachuanglu@wisc.edu; jralph@wisc.edu
FU DOE Great Lakes Bioenergy Research Center (DOE BER Office of Science)
   [DE-FC0207ER64494]
FX This work was funded by the DOE Great Lakes Bioenergy Research Center
   (DOE BER Office of Science DE-FC0207ER64494). We thank Hoon Kim (Dept.
   of Biochemistry, U. Wisconsin-Madison) for discussions regarding the NMR
   of 2d and 2e, and Bruce E. Dale, Shishir P.S. Chundawat, and Venkatesh
   Balan of the Michigan State University branch of the Great Lakes
   Bioenergy Research Center for discussions on AFEX and for their
   collaboration on related projects.
NR 29
TC 7
Z9 7
U1 1
U2 15
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1477-0520
EI 1477-0539
J9 ORG BIOMOL CHEM
JI Org. Biomol. Chem.
PY 2011
VL 9
IS 19
BP 6779
EP 6787
DI 10.1039/c1ob05677h
PG 9
WC Chemistry, Organic
SC Chemistry
GA 818AL
UT WOS:000294720600047
PM 21853208
ER

PT S
AU Cui, WP
   Liu, R
   Smith, A
   Shinar, J
   Shinar, R
AF Cui, Weipan
   Liu, Rui
   Smith, Alex
   Shinar, Joseph
   Shinar, Ruth
BE Shinar, R
   Kymissis, I
TI Luminescence Decay Times of PdOEP:PVK OLEDs Fabricated in Controlled O-2
   and H2O Environments
SO ORGANIC SEMICONDUCTORS IN SENSORS AND BIOELECTRONICS IV
SE Proceedings of SPIE
LA English
DT Proceedings Paper
CT Conference on Organic Semiconductors in Sensors and Bioelectronics IV
CY AUG 24-25, 2011
CL San Diego, CA
SP SPIE
DE OLED; O-2 sensor; photoluminescence decay time; electroluminescence
   decay time; triplet-triplet annihilation
ID LIGHT-EMITTING DEVICES; DEGRADATION MECHANISMS; OXYGEN; DIODES; FILMS
AB Residual levels of O-2 in OLEDs and their relation to device performance were evaluated by measuring (i) the photoluminescence (PL) decay time (following pulsed UV LED excitation) of the O2 sensing dye Pd octaethylporphyrin (PdOEP) doped in the active OLED layer poly(N-vinyl carbazole) (PVK) and (ii) the electroluminescence (EL) decay time (following a bias pulse) of glass/ITO/PEDOT: PSS/6 wt.% PdOEP: PVK/CsF/Al OLEDs. The active layer was prepared under various conditions of exposure to controlled O2 levels and relative humidity. PdOEP was used successfully for monitoring exposure of PdOEP: PVK to low levels of oxygen and shortened device PL decay times often indicated device deterioration. The PL decay time at various applied voltages and the EL decay time at various current densities were monitored to evaluate degradation processes related to oxygen and other bimolecular quenching phenomena.
C1 [Cui, Weipan; Liu, Rui; Shinar, Joseph] Iowa State Univ, Ames Lab, US DOE, Ames, IA 50011 USA.
RP Cui, WP (reprint author), Iowa State Univ, Ames Lab, US DOE, Ames, IA 50011 USA.
NR 14
TC 0
Z9 0
U1 0
U2 6
PU SPIE-INT SOC OPTICAL ENGINEERING
PI BELLINGHAM
PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA
SN 0277-786X
BN 978-0-81948-728-5
J9 PROC SPIE
PY 2011
VL 8118
AR 81180V
DI 10.1117/12.894709
PG 7
WC Engineering, Electrical & Electronic; Optics; Physics, Applied
SC Engineering; Optics; Physics
GA BXY54
UT WOS:000297625300011
ER

PT S
AU Chien, TY
   Guisinger, NP
   Freeland, JW
AF Chien, TeYu
   Guisinger, Nathan P.
   Freeland, John W.
BE Teherani, FH
   Look, DC
   Rogers, DJ
TI Cross-Sectional Scanning Tunneling Microscopy for Complex Oxide
   Interfaces
SO OXIDE-BASED MATERIALS AND DEVICES II
SE Proceedings of SPIE
LA English
DT Proceedings Paper
CT Conference on Oxide-based Materials and Devices II
CY JAN 23-26, 2011
CL San Francisco, CA
SP SPIE
DE scanning tunneling microscopy; complex oxides; interface;
   cross-sectional; heterostructure
ID STRONTIUM-TITANATE; PEROVSKITE FILMS; SURFACE; FERROELECTRICITY;
   RECONSTRUCTION; INSULATOR; MAGNETISM
AB Cross-sectional scanning tunneling microscopy (XSTM) is developed for studying the interfaces of the complex oxide heterostructures. Since most of the complex oxide materials have a perovskite structure, which does not have cleavage plane, it posed an experimental challenge for utilizing STM on the fractured surfaces. A well-controlled method for fracturing non-cleavable materials was developed by using the common subtrate: Nb-doped SrTiO(3) (Nb:STO). Through systematically studies on the control of the fracturing conditions, on the tip-sample interactions and on the resulting fractured surfaces of Nb:STO, atomic flat terraces are routinely created and stable measurements are achieved. By harnessing the well-controlled fracturing method and the well-controlled tip conditions to a thin film system, La(2/3)Ca(1/3)MnO(3)/Nb:STO (LCMO/Nb:STO), XSTM as well as the ability of cross-sectional scanning tunneling spectroscopy (XSTS) directly revealed the band diagram mapping across the interface. The novel developed, well-controlled XSTM/S for the interfaces of complex oxide heterostructures opened a door for accurate determination of local electronic properties across and at the interface.
C1 [Chien, TeYu; Freeland, John W.] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA.
RP Chien, TY (reprint author), Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA.
EM tchien@anl.gov
NR 27
TC 3
Z9 3
U1 5
U2 12
PU SPIE-INT SOC OPTICAL ENGINEERING
PI BELLINGHAM
PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA
SN 0277-786X
BN 978-0-8194-8477-2
J9 PROC SPIE
PY 2011
VL 7940
AR 79400T
DI 10.1117/12.879329
PG 8
WC Nanoscience & Nanotechnology; Optics
SC Science & Technology - Other Topics; Optics
GA BWD59
UT WOS:000293629300019
ER

PT J
AU Somers, CM
   Neudorf, K
   Jones, KL
   Lance, SL
AF Somers, Christopher M.
   Neudorf, Kara
   Jones, Kenneth L.
   Lance, Stacey L.
TI Novel microsatellite loci for the compost earthworm Eisenia fetida: A
   genetic comparison of three North American vermiculture stocks
SO PEDOBIOLOGIA
LA English
DT Article
DE Eisenia fetida; Microsatellites; Population genetics; Genetic diversity;
   Body condition; Breeding performance
ID LUMBRICUS-TERRESTRIS L.; DENDROBAENA-OCTAEDRA; DNA LOCI; OLIGOCHAETA;
   REPRODUCTION; MARKERS; POPULATIONS; SENSITIVITY; RUBELLUS; DYNAMICS
AB Earthworms are important components of soil ecosystems worldwide, and have been used extensively as indicator species in ecotoxicology studies. Our understanding of mating systems, population structure, and genetic diversity in earthworms is limited by the current lack of available genetic tools. To address this gap, we developed 16 novel microsatellite markers for the compost earthworm Eisenia fetida, one of the most widely studied earthworm species. We tested the new markers in 3 putative populations of worms from commercial vermiculture operations in Canada and the U.S.A. All 16 loci were variable in at least one population, with the number of alleles per locus ranging from 3 to 10, observed heterozygosity from 0.000 to 0.783, and polymorphic information content from 0.032 to 0.587. One group had significantly reduced heterozygosity compared to the other 2, but overall there were only minor genetic differences among the tested suppliers, suggesting a possible bottleneck for this species in North America. The microsatellite loci we describe here will be extremely useful tools for future field and laboratory studies of E. fetida. Body size and condition in adult worms varied significantly by supplier, and breeding success and cocoon production were significantly higher in breeding pairs from one supplier compared to the other two. In the absence of evidence for genetic divergence among populations, our results suggest that the early rearing environment may be an important factor affecting adult breeding performance. We caution that the source of worms may affect the outcome of laboratory experiments involving growth and reproduction. (C) 2010 Elsevier GmbH. All rights reserved.
C1 [Somers, Christopher M.; Neudorf, Kara] Univ Regina, Dept Biol, Regina, SK S4S 0A2, Canada.
   [Jones, Kenneth L.] Univ Georgia, Georgia Genom Facil, Athens, GA 30602 USA.
   [Lance, Stacey L.] Univ Georgia, Savannah River Ecol Lab, Aiken, SC 29802 USA.
RP Somers, CM (reprint author), Univ Regina, Dept Biol, Regina, SK S4S 0A2, Canada.
EM chris.somers@uregina.ca
RI Lance, Stacey/K-9203-2013
OI Lance, Stacey/0000-0003-2686-1733
FU Natural Sciences and Engineering Research Council of Canada; Canada
   Research Chairs Program; Canada Foundation for Innovation; Advanced
   Education, Employment, and Labour Fund of the province of Saskatchewan;
   DOE [DE-FC09-07SR22506]
FX This research was funded by the Natural Sciences and Engineering
   Research Council of Canada, the Canada Research Chairs Program, the
   Canada Foundation for Innovation, and the Advanced Education,
   Employment, and Labour Fund of the province of Saskatchewan. We thank H.
   Miller for help in the lab, and C. Beauchesne, C. Nesbitt, and J. Gach
   for information on their worm populations. Manuscript preparation was
   partially supported by the DOE under Award Number DE-FC09-07SR22506 to
   the University of Georgia Research Foundation.
NR 38
TC 6
Z9 6
U1 1
U2 13
PU ELSEVIER GMBH, URBAN & FISCHER VERLAG
PI JENA
PA OFFICE JENA, P O BOX 100537, 07705 JENA, GERMANY
SN 0031-4056
J9 PEDOBIOLOGIA
JI Pedobiologia
PY 2011
VL 54
IS 2
BP 111
EP 117
DI 10.1016/j.pedobi.2010.11.002
PG 7
WC Ecology; Soil Science
SC Environmental Sciences & Ecology; Agriculture
GA 743IT
UT WOS:000289012700008
ER

PT J
AU Saxena, A
   Lookman, T
AF Saxena, Avadh
   Lookman, Turab
TI Magnetic symmetry of low-dimensional multiferroics and ferroelastics
SO PHASE TRANSITIONS
LA English
DT Article
ID PHASE-TRANSITIONS; FERROTOROIDIC DOMAINS; A2BX4 STRUCTURE;
   CLASSIFICATION; POINT; CRYSTALS; PEROVSKITES; MANGANITES; PROPERTY;
   WALLS
AB Ferroics are materials with two or more oorientationo states with the ability to switch between them via an applied field. Based on spatial inversion and time reversal symmetry, there are four types of primary ferroics: ferroelectrics described by polarization P (a polar vector with broken spatial inversion symmetry), ferromagnets described by magnetization M (an axial vector with broken time reversal symmetry), ferrotoroidics described by torodization T (an axio-polar vector with both spatial inversion and time reversal symmetries broken) and ferroelastics described by strain epsilon (a symmetric second rank polar tensor with neither spatial inversion nor time reversal symmetry broken but with broken rotational symmetry). Crystals exhibiting simultaneous ferroelectricity and magnetism are called magnetoelectrics. We analyze the magnetic symmetry of one- and two-dimensional (1D and 2D) multiferroics and enumerate 1D and 2D magnetoelectric point groups. We study a representative phase transition to such a point group and suggest possible composition of magnetoelectric chains and planar multiferroics. We also enumerate all ferroelastic species for the 2D magnetic groups.
C1 [Saxena, Avadh; Lookman, Turab] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA.
RP Saxena, A (reprint author), Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA.
EM avadh@lanl.gov
OI Lookman, Turab/0000-0001-8122-5671
FU US Department of Energy
FX This work was supported by the US Department of Energy.
NR 56
TC 5
Z9 5
U1 1
U2 18
PU TAYLOR & FRANCIS LTD
PI ABINGDON
PA 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND
SN 0141-1594
EI 1029-0338
J9 PHASE TRANSIT
JI Phase Transit.
PY 2011
VL 84
IS 5-6
SI SI
BP 421
EP 437
AR PII 937293268
DI 10.1080/01411594.2011.553171
PG 17
WC Crystallography; Physics, Condensed Matter
SC Crystallography; Physics
GA 761LQ
UT WOS:000290399800003
ER

PT J
AU Barashev, AV
   Golubov, SI
AF Barashev, A. V.
   Golubov, S. I.
TI Response to the comments by JH Evans on 'On the onset of void ordering
   in metals under neutron or heavy-ion irradiation'
SO PHILOSOPHICAL MAGAZINE
LA English
DT Article
DE void lattice; cascade; interstitial cluster; one-dimensional diffusion
ID LATTICE FORMATION; INTERSTITIAL DIFFUSION; SIMULATIONS; 1-D
AB Evans's comments are related only loosely to the main body of our paper, which is devoted to the onset of void ordering: his Monte Carlo simulations of this early stage of ordering are in a qualitative agreement with our results. They question, however, the basic mechanisms of damage accumulation revealed by a number of scientists using various techniques over the years. Here we argue that his views are erroneous due to overlooking some essential features of one-dimensional defect transport.
C1 [Golubov, S. I.] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA.
   [Barashev, A. V.] Univ Liverpool, Dept Engn, Liverpool L69 3GH, Merseyside, England.
   [Golubov, S. I.] Univ Tennessee, Ctr Mat Proc, Knoxville, TN 37996 USA.
RP Golubov, SI (reprint author), Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA.
EM golubovsi@ornl.gov
FU Department of Energy [DE-AC05-00OR22725]
FX This material is published by permission of the Department of Energy
   under Contract No. DE-AC05-00OR22725. The US Government retains for
   itself, and others acting on its behalf, a paid-up, non-exclusive, and
   irrevocable worldwide license in said article to reproduce, prepare
   derivative works, distribute copies to the public, and perform publicly
   and display publicly, by or on behalf of the Government.
NR 9
TC 0
Z9 0
U1 1
U2 3
PU TAYLOR & FRANCIS LTD
PI ABINGDON
PA 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND
SN 1478-6435
J9 PHILOS MAG
JI Philos. Mag.
PY 2011
VL 91
IS 2
BP 211
EP 214
AR PII 927396145
DI 10.1080/14786435.2010.515548
PG 4
WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical
   Engineering; Physics, Applied; Physics, Condensed Matter
SC Materials Science; Metallurgy & Metallurgical Engineering; Physics
GA 684HH
UT WOS:000284540500002
ER

PT J
AU Wei, QM
   Wang, YQ
   Nastasi, M
   Misra, A
AF Wei, Q. M.
   Wang, Y. Q.
   Nastasi, M.
   Misra, A.
TI Nucleation and growth of bubbles in He ion-implanted V/Ag multilayers
SO PHILOSOPHICAL MAGAZINE
LA English
DT Article
DE multilayer; bubble growth; ion implantation; electron microscopy; HRTEM;
   interface; ion beam; irradiation effect; helium mobility; solubility;
   ERD
ID CASCADE DAMAGE CONDITIONS; DEFECT ACCUMULATION; MECHANICAL-BEHAVIOR;
   MOLECULAR-DYNAMICS; IRRADIATION DAMAGE; CRITICAL RADIUS; HELIUM BUBBLE;
   METALS; COMPOSITES; ALLOYS
AB Microstructures of He ion-implanted pure Ag, pure V and polycrystalline V/Ag multilayers with individual layer thickness ranging from 1 nm to 50 nm were investigated by transmission electron microscopy (TEM). The bubbles in the Ag layer were faceted and larger than the non-faceted bubbles in the V layer under the same implantation conditions for both pure metals and multilayers. The substantially higher single defects surviving the spike phase and lower mobility of trapped He in bcc than those in fcc could account for this difference. For multilayers, the bubbles nucleate at interfaces but grow preferentially in Ag layers due to high mobility of trapped He in fcc Ag. In addition, the He concentration above which bubbles can be detected in defocused TEM images increases with decreasing layer thickness, from 0 for pure Ag to 4-5 at. % for 1 nm V/1 nm Ag multilayers. In contrast, the bubble size decreases with decreasing layer thickness, from approximately 4 nm in diameter in pure Ag to 1 nm in the 1 nm V/1 nm Ag multilayers. Elongated bubbles confined in the Ag layer by the V-Ag interfaces were observed in 1 nm multilayers. These observations show that bubble nucleation and growth can be suppressed to high He concentrations in nanoscale composites with interfaces that have high He solubility.
C1 [Wei, Q. M.; Wang, Y. Q.; Nastasi, M.; Misra, A.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA.
RP Wei, QM (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA.
EM wei@lanl.gov
RI Wei, Qiangmin/D-3931-2011; Misra, Amit/H-1087-2012
FU US Department of Energy, Office of Science, Office of Basic Energy
   Sciences [2008LANL1026]; LANL Laboratory Directed Research and
   Development (LDRD)
FX This material is based upon work supported as part of the Center for
   Materials at Irradiation and Mechanical Extremes, an Energy Frontier
   Research Center funded by the US Department of Energy, Office of
   Science, Office of Basic Energy Sciences under Award Number
   2008LANL1026. The ion implantation and analysis work was supported by
   the LANL Laboratory Directed Research and Development (LDRD) program. We
   thank J. Wang, X.Y. Liu, M.J. Demkowicz, R.G. Hoagland, and J.P. Hirth
   for insightful discussion.
NR 51
TC 24
Z9 25
U1 4
U2 39
PU TAYLOR & FRANCIS LTD
PI ABINGDON
PA 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND
SN 1478-6435
J9 PHILOS MAG
JI Philos. Mag.
PY 2011
VL 91
IS 4
BP 553
EP 573
DI 10.1080/14786435.2010.526647
PG 21
WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical
   Engineering; Physics, Applied; Physics, Condensed Matter
SC Materials Science; Metallurgy & Metallurgical Engineering; Physics
GA 713YR
UT WOS:000286773800005
ER

PT J
AU Ramos, KJ
   Bahr, DF
   Hooks, DE
AF Ramos, K. J.
   Bahr, D. F.
   Hooks, D. E.
TI Defect and surface asperity dependent yield during contact loading of an
   organic molecular single crystal
SO PHILOSOPHICAL MAGAZINE
LA English
DT Article
DE RDX; plasticity; molecular crystal; nanoindentation
ID CYCLOTRIMETHYLENE TRINITRAMINE RDX; DISLOCATION NUCLEATION; ENERGETIC
   MATERIALS; NANOINDENTATION; SPECTROSCOPY; DEFORMATION; COMPRESSION;
   PARACETAMOL; PLASTICITY; BEHAVIOR
AB The onset of plastic deformation was investigated using nanoindentation in single crystals of the explosive cyclotrimethylene trinitramine (RDX). Cleavage and habit planes were tested revealing a range of yielding behaviors. Smooth habit planes of unprocessed single crystals exhibited distinct yield points near the theoretical shear strength; planes produced by cleavage yielded at lower applied stresses. Cumulative probability distributions of maximum shear stresses at yield were used to illustrate the representative yielding behavior for samples prepared by the different methods. A statistically significant difference was observed for cleavage and habit planes. This suggested that structural defects, such as dislocations from growth and sample preparation, were being probed and nanoindentation can be used to correlate the mechanical response of organic molecular crystals with defect density. This capability may help explain the observed range of measurement differences in fundamental properties in this class of materials, such as sensitivity to the initiation of detonation in explosives, and disparate tablet integrity and stability responses in polymorphs of some pharmaceutical materials.
C1 [Ramos, K. J.; Hooks, D. E.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA.
   [Bahr, D. F.] Washington State Univ, Sch Mech & Mat Engn, Pullman, WA 99164 USA.
RP Ramos, KJ (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA.
EM kramos@lanl.gov
RI Bahr, David/A-6521-2012
OI Bahr, David/0000-0003-2893-967X
FU National Nuclear Security Administration Science Campaign 2; Office of
   Naval Research; US Department of Energy Office of Basic Energy Sciences
   user facility at Los Alamos National Laboratory [DE-AC52-06NA25396]
FX Financial support was provided by the National Nuclear Security
   Administration Science Campaign 2, and the Office of Naval Research.
   This work was performed in part at the Center for Integrated
   Nanotechnologies, a US Department of Energy Office of Basic Energy
   Sciences user facility at Los Alamos National Laboratory (Contract
   DE-AC52-06NA25396).
NR 35
TC 9
Z9 9
U1 0
U2 8
PU TAYLOR & FRANCIS LTD
PI ABINGDON
PA 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND
SN 1478-6435
J9 PHILOS MAG
JI Philos. Mag.
PY 2011
VL 91
IS 7-9
SI SI
BP 1276
EP 1285
DI 10.1080/14786431003745336
PG 10
WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical
   Engineering; Physics, Applied; Physics, Condensed Matter
SC Materials Science; Metallurgy & Metallurgical Engineering; Physics
GA 730BK
UT WOS:000288003700019
ER

PT J
AU Izzo, MG
   Bencivenga, F
   Gessini, A
   Cunsolo, A
   Masciovecchio, C
AF Izzo, Maria Grazia
   Bencivenga, Filippo
   Gessini, Alessandro
   Cunsolo, Alessandro
   Masciovecchio, Claudio
TI A viscoelastic analysis of inelastic X-ray scattering spectra from He/Ne
   mixtures
SO PHILOSOPHICAL MAGAZINE
LA English
DT Article; Proceedings Paper
CT 12th International Workshop on Complex System
CY MAR 15-18, 2010
CL Andalo, ITALY
DE fluid binary mixtures; viscoelastic model; inelastic X-ray scattering
ID MASS GAS-MIXTURES; FAST SOUND; NEUTRON-SCATTERING; LIGHT-SCATTERING;
   LIQUIDS; DYNAMICS; MODES; NEON
AB A generalization of the viscoelastic model to binary systems has been applied to analyze inelastic X-ray scattering spectra from a He0.8Ne0.2 mixture. Experiments have been carried out at temperature T = 82K and number density n = 18.5nm(-3). In order to test the reliability of such a generalization, we measured a few representative spectra. The model exhaustively describes the experimental data and provides a determination of the spectral densities of the separate mixture components as well as those of both density and concentration fluctuations. These results can be considered as a first test for further developments.
C1 [Izzo, Maria Grazia; Bencivenga, Filippo; Gessini, Alessandro; Masciovecchio, Claudio] Sincrotrone Trieste, I-34012 Trieste, Italy.
   [Cunsolo, Alessandro] Brookhaven Natl Lab, Natl Synchrotron Light Source 2, Upton, NY 11973 USA.
RP Izzo, MG (reprint author), Sincrotrone Trieste, Padriciano 99, I-34012 Trieste, Italy.
EM mariagrazia.izzo@elettra.trieste.it
RI Cunsolo, Alessandro/C-7617-2013; 
OI Masciovecchio, Claudio/0000-0002-8571-3522
NR 27
TC 0
Z9 0
U1 1
U2 5
PU TAYLOR & FRANCIS LTD
PI ABINGDON
PA 2-4 PARK SQUARE, MILTON PARK, ABINGDON OR14 4RN, OXON, ENGLAND
SN 1478-6435
EI 1478-6443
J9 PHILOS MAG
JI Philos. Mag.
PY 2011
VL 91
IS 13-15
SI SI
BP 1767
EP 1775
DI 10.1080/14786435.2010.511598
PG 9
WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical
   Engineering; Physics, Applied; Physics, Condensed Matter
SC Materials Science; Metallurgy & Metallurgical Engineering; Physics
GA 749ZT
UT WOS:000289513200002
ER

PT J
AU Orsi, D
   Cristofolini, L
   Fontana, MP
   Pontecorvo, E
   Caronna, C
   Fluerasu, A
   Zontone, F
   Madsen, A
AF Orsi, Davide
   Cristofolini, Luigi
   Fontana, Marco P.
   Pontecorvo, Emanuele
   Caronna, Chiara
   Fluerasu, Andrei
   Zontone, Federico
   Madsen, Anders
TI Microscopic dynamics in nanocomposite photosensitive films studied by
   X-ray photon correlation spectroscopy
SO PHILOSOPHICAL MAGAZINE
LA English
DT Article; Proceedings Paper
CT 12th International Workshop on Complex System
CY MAR 15-18, 2010
CL Andalo, ITALY
DE XPCS; slow dynamics; photoinduced effects; nanocomposite; polymer
ID SIDE-CHAIN POLYMERS; SCATTERING; GELS
AB X-ray photon correlation spectroscopy measurements are reported of microscale dynamics in Langmuir-Schaeffer deposited multilayers of a photosensitive azopolymer with a low concentration of gold nanoparticles embedded. Correlation functions were measured as a function of exchanged momentum and illumination conditions (dark and UV light) and fitted with the Kohlrausch-Williams-Watts (KWW) exponential form. The microscopic dynamic of the nanoparticles was quantified, evidencing a non-Brownian superdiffusive behavior with relaxation times tau approximate to q(-1), a result analogous to what previously had been observed in the pure azopolymer. Such behavior has been related to intermittent rearrangements or random dipolar interactions within an elastic medium. Photoperturbation with UV light makes the dynamics faster, in accordance with the reduction of the viscosity of the polymer found by shear rheology, but the KWW form of the correlation functions persists. At constant temperature, the dynamics of the nanoparticles embedded in the polymeric matrix is sensibly faster than the slow microscopic dynamic of the polymer. At the same time, the Vogel-Fulcher-Tammann law for the relaxation times indicates a less pronounced temperature dependence than for the pure polymer, resulting in a slightly lower activation temperature TA.
C1 [Orsi, Davide; Cristofolini, Luigi; Fontana, Marco P.] Univ Parma, Dept Phys, I-43100 Parma, Italy.
   [Pontecorvo, Emanuele] Univ Roma La Sapienza, Dept Phys, I-00185 Rome, Italy.
   [Caronna, Chiara] SLAC Natl Accelerator Lab, Menlo Pk, CA 94025 USA.
   [Fluerasu, Andrei] Brookhaven Natl Lab, NSLS 2, Upton, NY 11973 USA.
   [Zontone, Federico; Madsen, Anders] European Synchrotron Radiat Facil, F-38043 Grenoble, France.
RP Cristofolini, L (reprint author), Univ Parma, Dept Phys, Viale Usberti 7-A, I-43100 Parma, Italy.
EM luigi.cristofolini@fis.unipr.it
RI Cristofolini, Luigi/B-7250-2014; Orsi, Davide/P-5748-2016
OI Cristofolini, Luigi/0000-0003-2440-4934; Orsi,
   Davide/0000-0003-3223-8622
NR 28
TC 4
Z9 4
U1 1
U2 13
PU TAYLOR & FRANCIS LTD
PI ABINGDON
PA 2-4 PARK SQUARE, MILTON PARK, ABINGDON OR14 4RN, OXON, ENGLAND
SN 1478-6435
EI 1478-6443
J9 PHILOS MAG
JI Philos. Mag.
PY 2011
VL 91
IS 13-15
SI SI
BP 1836
EP 1846
DI 10.1080/14786435.2010.524899
PG 11
WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical
   Engineering; Physics, Applied; Physics, Condensed Matter
SC Materials Science; Metallurgy & Metallurgical Engineering; Physics
GA 749ZT
UT WOS:000289513200008
ER

PT J
AU Goldman, AI
   Kreyssig, A
   Nandi, S
   Kim, MG
   Caudle, ML
   Canfield, PC
AF Goldman, A. I.
   Kreyssig, A.
   Nandi, S.
   Kim, M. G.
   Caudle, M. L.
   Canfield, P. C.
TI High-energy X-ray diffraction studies of i-Sc12Zn88
SO PHILOSOPHICAL MAGAZINE
LA English
DT Article; Proceedings Paper
CT 11th International Conference on Quasicrystals
CY JUN 13-18, 2010
CL Sapporo, JAPAN
DE icosahedral; quasicrystal; solution growth; high-energy diffraction
ID QUASI-CRYSTALS; TERNARY MELT; SINGLE-CRYSTALS; ALLOYS; GROWTH; MN; YB;
   CO; CU; PD
AB Although quasicrystals form in a wide variety of ternary and quaternary metallic alloys, examples of stable binary icosahedral quasicrystals are quite rare. Indeed, it has been a decade since the discovery of icosahedral phases in Yb-Cd and Ca-Cd. We have discovered millimeter-sized facetted grains of i-Sc12Zn88 with icosahedral (pentagonal dodecahedral and rhombic triacontahedral) morphologies in solution-grown samples. Structural characterization of the bulk icosahedral phase was accomplished through single-grain high-energy X-ray diffraction. For both growth morphologies, all diffraction peaks could be indexed by a primitive (P-type) icosahedral phase. The two types of morphology do, however, present interesting differences in their respective degrees of quasicrystalline order.
C1 [Goldman, A. I.] US DOE, Ames Lab, Ames, IA 50011 USA.
   Iowa State Univ, Dept Phys & Astron, Ames, IA 50011 USA.
RP Goldman, AI (reprint author), US DOE, Ames Lab, Ames, IA 50011 USA.
EM goldman@ameslab.gov
RI Kim, Min Gyu/B-8637-2012; Canfield, Paul/H-2698-2014
OI Kim, Min Gyu/0000-0001-7676-454X; 
FU US Department of Energy, Basic Energy Sciences [DE-AC02-07CH11358]; US
   DOE [DE-AC02-06CH11357]
FX The authors wish to acknowledge the invaluable assistance of, and
   discussions with, C.-S. Ho, X. Lin, A. Kracher, K.W. Dennis, R.W.
   McCallum, T. Lograsso, M.J. Kramer and P. Thiel. Work at the Ames
   Laboratory was supported by the US Department of Energy, Basic Energy
   Sciences under Contract No. DE-AC02-07CH11358. The use of the Advanced
   Photon Source was supported by the US DOE under Contract No.
   DE-AC02-06CH11357.
NR 19
TC 8
Z9 8
U1 0
U2 6
PU TAYLOR & FRANCIS LTD
PI ABINGDON
PA 2-4 PARK SQUARE, MILTON PARK, ABINGDON OR14 4RN, OXON, ENGLAND
SN 1478-6435
EI 1478-6443
J9 PHILOS MAG
JI Philos. Mag.
PY 2011
VL 91
IS 19-21
SI SI
BP 2427
EP 2433
AR PII 927011265
DI 10.1080/14786435.2010.511599
PG 7
WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical
   Engineering; Physics, Applied; Physics, Condensed Matter
SC Materials Science; Metallurgy & Metallurgical Engineering; Physics
GA 764YH
UT WOS:000290670100003
ER

PT J
AU Yuen, CD
   Unal, B
   Jing, DP
   Thiel, PA
AF Yuen, Chad D.
   Unal, Baris
   Jing, Dapeng
   Thiel, Patricia A.
TI Weak bonding of Zn in an Al-based approximant based on surface
   measurements
SO PHILOSOPHICAL MAGAZINE
LA English
DT Article; Proceedings Paper
CT 11th International Conference on Quasicrystals
CY JUN 13-18, 2010
CL Sapporo, JAPAN
DE quasicrystals; surface physics
ID QUASI-CRYSTAL SURFACES; OXIDATION; GROWTH; AG
AB We have studied two surfaces of a new Al-Pd-Zn approximant using mass spectrometry, X-ray photoemission spectroscopy (XPS) and scanning tunneling microscopy (STM). Zn is bonded weakly in this approximant, perhaps as weakly as in elemental Zn. This is based upon three observations: (1) the low vapor pressure of Zn above the approximant (detectable in the gas phase at 600 K), (2) preferential sputtering of Zn (contrary to the usual preferential sputtering of Al in Al-rich quasicrystals), and (3) preferential surface segregation of Zn. We further show that preferential segregation - and perhaps incipient evaporation - causes the surface to roughen, preventing it from forming a terrace-step morphology. Finally, our data show that at low O2 pressures, Al oxidizes. In air, Zn oxidizes as well. All results and conclusions are similar for the two-fold and pseudo-10-fold surfaces.
C1 [Yuen, Chad D.; Unal, Baris; Jing, Dapeng; Thiel, Patricia A.] Iowa State Univ, Ames Lab, Ames, IA 50011 USA.
   [Yuen, Chad D.; Jing, Dapeng; Thiel, Patricia A.] Iowa State Univ, Dept Chem, Ames, IA 50011 USA.
   [Unal, Baris; Thiel, Patricia A.] Iowa State Univ, Dept Mat Sci & Engn, Ames, IA 50011 USA.
RP Thiel, PA (reprint author), Iowa State Univ, Ames Lab, Ames, IA 50011 USA.
EM thiel@ameslab.gov
RI Jing, Dapeng/M-3455-2014
OI Jing, Dapeng/0000-0001-7600-7071
FU US Department of Energy [DE-AC02-07CH11358]; Office of Science, Basic
   Energy Sciences, Materials Sciences and Engineering Division of the US
   Department of Energy (USDOE); Iowa State University of Science and
   Technology [DE-AC02-07CH11358]
FX This material is published by permission of the US Department of Energy
   under Contract No. DE-AC02-07CH11358. The US Government retains for
   itself, and others acting on its behalf, a paid-up, non-exclusive, and
   irrevocable worldwide license in said article to reproduce, prepare
   derivative works, distribute copies to the public, and perform publicly
   and display publicly, by or on behalf of the Government.; This work was
   supported by the Office of Science, Basic Energy Sciences, Materials
   Sciences and Engineering Division of the US Department of Energy
   (USDOE). This manuscript has been authorized by Iowa State University of
   Science and Technology under Contract No. DE-AC02-07CH11358 with the US
   Department of Energy. We are indebted to Srinivasa Thimmaiah and Gordon
   Miller for allowing us to collaborate on their newly discovered phase.
   We thank William Yuhasz, James Anderegg and Srinivasa Thimmaiah for
   growing and characterizing the bulk samples.
NR 24
TC 2
Z9 2
U1 1
U2 5
PU TAYLOR & FRANCIS LTD
PI ABINGDON
PA 2-4 PARK SQUARE, MILTON PARK, ABINGDON OR14 4RN, OXON, ENGLAND
SN 1478-6435
EI 1478-6443
J9 PHILOS MAG
JI Philos. Mag.
PY 2011
VL 91
IS 19-21
SI SI
BP 2879
EP 2888
AR PII 929864603
DI 10.1080/14786435.2010.528458
PG 10
WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical
   Engineering; Physics, Applied; Physics, Condensed Matter
SC Materials Science; Metallurgy & Metallurgical Engineering; Physics
GA 764YH
UT WOS:000290670100056
ER

PT J
AU Young, KM
   Cross, N
   Smerdon, JA
   Dhanak, VR
   Sharma, HR
   Lograsso, TA
   Ross, AR
   McGrath, R
AF Young, K. M.
   Cross, N.
   Smerdon, J. A.
   Dhanak, V. R.
   Sharma, H. R.
   Lograsso, T. A.
   Ross, A. R.
   McGrath, R.
TI XPS study of adsorption and desorption of a Bi thin film on the
   five-fold icosahedral Al-Pd-Mn surface
SO PHILOSOPHICAL MAGAZINE
LA English
DT Article; Proceedings Paper
CT 11th International Conference on Quasicrystals
CY JUN 13-18, 2010
CL Sapporo, JAPAN
DE bismuth; aluminium-palladium-manganese; X-ray photoelectron
   spectroscopy; scanning tunnelling microscopy; quasicrystal; surface;
   adsorption
ID QUASI-CRYSTAL SURFACES; GROWTH
AB We have employed X-ray photoelectron spectroscopy to characterise the growth and thermal stability of a Bi thin film on the five-fold icosahedral Al-Pd-Mn surface. The growth can be characterised as Stranski-Krastanov, in agreement with previous STM studies. As a function of annealing temperature, the multilayer desorbs first and thereafter coverages of 1 ML and 0.5 ML are stable for significant temperature ranges.
C1 [Young, K. M.; Cross, N.; Smerdon, J. A.; Dhanak, V. R.; Sharma, H. R.; McGrath, R.] Univ Liverpool, Surface Sci Res Ctr, Liverpool L69 3BX, Merseyside, England.
   [Young, K. M.; Cross, N.; Smerdon, J. A.; Dhanak, V. R.; Sharma, H. R.; McGrath, R.] Univ Liverpool, Dept Phys, Liverpool L69 3BX, Merseyside, England.
   [Lograsso, T. A.; Ross, A. R.] Iowa State Univ, Ames Lab, Ames, IA 50011 USA.
RP Young, KM (reprint author), Univ Liverpool, Surface Sci Res Ctr, POB 147, Liverpool L69 3BX, Merseyside, England.
EM k.m.young@liv.ac.uk
RI McGrath, Ronan/A-1568-2009
OI McGrath, Ronan/0000-0002-9880-5741
FU EPSRC [EP/D05253X/1, EP/D071828/1]
FX Thanks are extended to the EPSRC for part-funding this project under
   Grants EP/D05253X/1 and EP/D071828/1.
NR 14
TC 6
Z9 6
U1 0
U2 12
PU TAYLOR & FRANCIS LTD
PI ABINGDON
PA 2-4 PARK SQUARE, MILTON PARK, ABINGDON OR14 4RN, OXON, ENGLAND
SN 1478-6435
EI 1478-6443
J9 PHILOS MAG
JI Philos. Mag.
PY 2011
VL 91
IS 19-21
SI SI
BP 2889
EP 2893
AR PII 932429421
DI 10.1080/14786435.2010.536793
PG 5
WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical
   Engineering; Physics, Applied; Physics, Condensed Matter
SC Materials Science; Metallurgy & Metallurgical Engineering; Physics
GA 764YH
UT WOS:000290670100057
ER

PT J
AU Lebensohn, RA
   Idiart, MI
   Castaneda, PP
   Vincent, PG
AF Lebensohn, R. A.
   Idiart, M. I.
   Ponte Castaneda, P.
   Vincent, P. -G.
TI Dilatational viscoplasticity of polycrystalline solids with
   intergranular cavities
SO PHILOSOPHICAL MAGAZINE
LA English
DT Article
DE voids; plasticity of metals; texture; anisotropic properties
ID EFFECTIVE MECHANICAL-PROPERTIES; SELF-CONSISTENT APPROXIMATION; LINEAR
   COMPARISON BOUNDS; NONLINEAR COMPOSITES; FIELD FLUCTUATIONS; EFFECTIVE
   BEHAVIOR; YIELD CRITERIA; POROUS-MEDIA; ANISOTROPIC PHASES;
   NUMERICAL-METHOD
AB We propose constitutive models for polycrystalline aggregates with intergranular cavities and test them against full-field numerical simulations. Such conditions are prevalent in many engineering applications and failure of metallic components (e. g. HIPing and other forming processes, spallation under dynamic loading conditions, etc.), where the dilatational effects associated with the presence of cavities must be accounted for, and standard polycrystalline models for incompressible plasticity are not appropriate. On the other hand, it is not clear that the use of porous plasticity models with isotropic matrix behavior is relevant, particularly, when large deformations can lead to significant texture evolution and therefore to strong matrix anisotropy. Of course, finite strains can also lead to significant changes in the porosity and pore shape, resulting in additional anisotropy development. In this work, we make use of 'variational linear-comparison' homogenization methods to develop constitutive models simultaneously accounting for texture of the matrix, porosity and average pore shape and orientation. The predictions of the models are compared with full-field numerical simulations based on fast Fourier transforms to study the influence of different microstructural features (e. g. overall porosity, texture of the matrix phase, single-crystal anisotropy, etc.) and type of loading (triaxiality) on the dilatational viscoplastic behavior of voided polycrystals. The results are also compared with the predictions of isotropic-matrix porous plasticity models to assess the effect of the possible matrix anisotropy in textured samples.
C1 [Lebensohn, R. A.] Los Alamos Natl Lab, Div Mat Sci & Technol, Los Alamos, NM 87545 USA.
   [Idiart, M. I.] Univ Nacl La Plata, Fac Ingn, Dept Aeronaut, La Plata, Buenos Aires, Argentina.
   [Idiart, M. I.] Consejo Nacl Invest Cient & Tecn, RA-1033 Buenos Aires, DF, Argentina.
   [Ponte Castaneda, P.] Univ Penn, Dept Mech Engn & Appl Mech, Philadelphia, PA 19104 USA.
   [Ponte Castaneda, P.] Madrid Inst Adv Studies Mat, E-28040 Madrid, Spain.
   [Vincent, P. -G.] CNRS, Lab Mecan & Acoust, F-13402 Marseille, France.
   [Vincent, P. -G.] DPAM, IRSN, F-13115 St Paul Les Durance, France.
RP Lebensohn, RA (reprint author), Los Alamos Natl Lab, Div Mat Sci & Technol, MS G755, Los Alamos, NM 87545 USA.
EM lebenso@lanl.gov
RI Lebensohn, Ricardo/A-2494-2008; Idiart, Martin/C-7295-2008; Ponte
   Castaneda, Pedro/B-1834-2008
OI Lebensohn, Ricardo/0000-0002-3152-9105; Ponte Castaneda,
   Pedro/0000-0003-2565-8899
FU DOE [LANL 76847-001-09]; DoD/DOE; LANL [LDRD-DR 2010026]; National
   Science Foundation [CMMI-0654063]
FX This material is published by permission of the US DOD and DOE under
   Contract No. LANL 76847-001-09. The US Government retains for itself,
   and others acting on its behalf, a paid-up, non-exclusive, and
   irrevocable worldwide license in said article to reproduce, prepare
   derivative works, distribute copies to the public, and perform publicly
   and display publicly, by or on behalf of the Government.; The authors
   wish to thank Prof. Pierre Suquet (Laboratoire de Mecanique et
   d'Acoustique/CNRS, Marseille, France) for his many useful comments on
   this work. The work of RAL was supported by Joint DoD/DOE Munitions
   Technology Program and LANL LDRD-DR 2010026 Programs. The work of PPC
   was partially supported by Joint DoD/DOE Munitions Technology Program
   under LANL subcontract number 76847-001-09. PPC also acknowledges
   support from the National Science Foundation under grant CMMI-0654063.
NR 66
TC 31
Z9 31
U1 0
U2 9
PU TAYLOR & FRANCIS LTD
PI ABINGDON
PA 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND
SN 1478-6435
EI 1478-6443
J9 PHILOS MAG
JI Philos. Mag.
PY 2011
VL 91
IS 22
BP 3038
EP 3067
DI 10.1080/14786435.2011.561811
PG 30
WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical
   Engineering; Physics, Applied; Physics, Condensed Matter
SC Materials Science; Metallurgy & Metallurgical Engineering; Physics
GA 779NK
UT WOS:000291784800005
ER

PT J
AU Zheng, BL
   Li, Y
   Smugeresky, JE
   Zhou, YZ
   Baker, D
   Lavernia, EJ
AF Zheng, Baolong
   Li, Ying
   Smugeresky, John E.
   Zhou, Yizhang
   Baker, Dean
   Lavernia, Enrique J.
TI Hybrid Al + Al3Ni metallic foams synthesized in situ via laser
   engineered net shaping
SO PHILOSOPHICAL MAGAZINE
LA English
DT Article
DE metallic foam; composite; interface; laser deposition; properties
ID WROUGHT ALUMINUM-ALLOYS; MECHANICAL-PROPERTIES; MATRIX COMPOSITES;
   COMPRESSIVE PROPERTY; LASER DEPOSITION; THERMAL-BEHAVIOR;
   STAINLESS-STEEL; METAL FOAMS; POWDER; MICROSTRUCTURE
AB A hybrid, Al + Al3Ni metallic foam was synthesized in situ via laser engineered net shaping (LENS(R)) of Ni-coated 6061 Al powder in the absence of a foaming agent. During LENS(R) processing, the Ni coating reacted with the Al matrix, resulting in the simultaneous formation of a fine dispersion of Al3Ni, and a high volume fraction of porosity. As a reinforcement phase, the intermetallic compound formed particles with a size range of 1-5 mu m and a volume fraction of 63%, with accompanying 35-300 mu m pores with a 60% volume fraction. The microstructure of the as-deposited Al + Al3Ni composite foams was characterized using SEM, EDS, XRD and TEM/HRTEM techniques. The evolution of the microstructure was analyzed on the basis of the thermal field present during deposition, paying particular attention to the thermodynamics of the Al3Ni intermetallic compound formation as well as discussing the mechanisms that may be responsible for the observed porosity. The mechanical behavior of the as-deposited material was characterized using compression and microhardness testing, indicating that the yield strength and hardness are 190 MPa and 320 HV, respectively, which represents an increase of over three times higher than that of annealed Al6061, or similar to heat-treated Al6061 fully dense matrix, and much higher than those of traditional Al alloy foams, and with a low density of 1.64 g/m(3).
C1 [Zheng, Baolong; Li, Ying; Zhou, Yizhang; Lavernia, Enrique J.] Univ Calif Davis, Dept Chem Engn & Mat Sci, Davis, CA 95616 USA.
   [Smugeresky, John E.] Sandia Natl Labs, Livermore, CA 94551 USA.
   [Baker, Dean] Adv Powder Solut Inc, Cypress, TX 77095 USA.
RP Zheng, BL (reprint author), Univ Calif Davis, Dept Chem Engn & Mat Sci, Davis, CA 95616 USA.
EM bzheng@ucdavis.edu; lavernia@ucdavis.edu
RI Li, Ying/G-3908-2010; Lavernia, Enrique/I-6472-2013
OI Li, Ying/0000-0003-3738-9307; Lavernia, Enrique/0000-0003-2124-8964
FU NASA STTR [NNM06AB11C]; Materials Design Institute; LANL/UC Davis
   Education Research Collaboration, Los Alamos National Laboratory (LANS)
   [75782-001-09]; UC Lab; US DOE [DE-AC04-94AL85000]
FX Work at UC Davis is supported by NASA STTR Contract NNM06AB11C, and the
   Materials Design Institute, funded by the LANL/UC Davis Education
   Research Collaboration, Los Alamos National Laboratory (LANS Subcontract
   No. 75782-001-09); and the UC Lab Fees Research Program - Contingency
   Funds. Work by Sandia National Laboratories is supported by the US DOE
   under contract DE-AC04-94AL85000. Work by APS is supported by NASA STTR
   Contract NNM06AB11C.
NR 58
TC 3
Z9 3
U1 2
U2 18
PU TAYLOR & FRANCIS LTD
PI ABINGDON
PA 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND
SN 1478-6435
J9 PHILOS MAG
JI Philos. Mag.
PY 2011
VL 91
IS 26
BP 3473
EP 3497
DI 10.1080/14786435.2011.586375
PG 25
WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical
   Engineering; Physics, Applied; Physics, Condensed Matter
SC Materials Science; Metallurgy & Metallurgical Engineering; Physics
GA 869FK
UT WOS:000298582300005
ER

PT J
AU Srirangam, P
   Jeyakumar, M
   Kramer, MJ
   Shankar, S
AF Srirangam, Prakash
   Jeyakumar, Manickaraj
   Kramer, Mathew J.
   Shankar, Sumanth
TI Partial pair correlation functions and viscosity of liquid Al-Si
   hypoeutectic alloys via high-energy X-ray diffraction experiments
SO PHILOSOPHICAL MAGAZINE
LA English
DT Article
DE liquid structure; structure factor; pair distribution function; number
   density; coordination number; viscosity; diffraction
ID MEDIUM-RANGE ORDER; NEUTRON-DIFFRACTION; MOLECULAR-DYNAMICS;
   BINARY-ALLOYS; CU-SN; SILICON; GE; RESISTIVITY; SCATTERING; STRONTIUM
AB The liquid structure of Al-Si hypoeutectic binary alloys was characterized by diffraction experiments using a high-energy X-ray (synchrotron) beam source. The diffraction experiments were carried out for liquid pure Al, Al-3 wt% Si, Al-7 wt% Si, Al-10 wt% Si and Al-12.5 wt% Si alloys at several temperatures. The salient structure information such as structure factor (SF), pair distribution function (PDF), radial distribution function (RDF), coordination number (CN) and atomic packing densities (PD) were quantified as a function of Si concentration and melt temperatures. Reverse Monte Carlo (RMC) analysis was carried out using the diffraction experimental data to quantify the partial pair correlation functions, such as partial structure factor, partial pair distribution function (PPDF) and partial radial distribution function. Furthermore, the partial pair distribution function and the liquid atomic structure information were used in a semi-empirical model to evaluate the viscosity of these liquid alloys at various melt temperatures. The results show that the viscosity determined by semi-empirical methods using the atomic structure information is in good agreement with the experimentally determined viscosity values.
C1 [Srirangam, Prakash; Jeyakumar, Manickaraj; Shankar, Sumanth] McMaster Univ, Dept Mech Engn, Light Met Casting Res Ctr LMCRC, Hamilton, ON L8S 4L7, Canada.
   [Kramer, Mathew J.] Iowa State Univ, Ames Lab, Ames, IA 50011 USA.
RP Shankar, S (reprint author), McMaster Univ, Dept Mech Engn, Light Met Casting Res Ctr LMCRC, Hamilton, ON L8S 4L7, Canada.
EM shankar@mcmaster.ca
FU Natural Science and Engineering Research Council (NSERC) of Canada; US
   Department of Energy (DOE) [W-7405-Eng-82]; US Department of Energy,
   Office of Science, Basic Energy Sciences [W-31-109-Eng-38]; General
   Motors Corporation
FX This work was performed with the financial support of the Natural
   Science and Engineering Research Council (NSERC) of Canada and US
   Department of Energy (DOE) under contract number W-7405-Eng-82. The
   high-energy X-ray work at the MUCAT sector of the APS was supported by
   the US Department of Energy, Office of Science, Basic Energy Sciences
   under contract number W-31-109-Eng-38. Special acknowledgements are
   extended to Dr. Douglas Robinson, beam line scientist at Sector 6-ID-D,
   Advanced Photon Source, Argonne, IL, USA, for his cooperation and
   support in performing the liquid diffraction experiments. The authors
   gratefully acknowledge the financial support of General Motors
   Corporation, specifically the contribution from Dr. Michael J Walker and
   Dr. Carlton Fuerst.
NR 76
TC 3
Z9 4
U1 3
U2 19
PU TAYLOR & FRANCIS LTD
PI ABINGDON
PA 2-4 PARK SQUARE, MILTON PARK, ABINGDON OR14 4RN, OXON, ENGLAND
SN 1478-6435
EI 1478-6443
J9 PHILOS MAG
JI Philos. Mag.
PY 2011
VL 91
IS 30
BP 3867
EP 3904
DI 10.1080/14786435.2011.597360
PG 38
WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical
   Engineering; Physics, Applied; Physics, Condensed Matter
SC Materials Science; Metallurgy & Metallurgical Engineering; Physics
GA 869FZ
UT WOS:000298584000004
ER

PT J
AU Gordon, PA
   Neeraj, T
   Mendelev, MI
AF Gordon, P. A.
   Neeraj, T.
   Mendelev, M. I.
TI Screw dislocation mobility in BCC Metals: a refined potential
   description for alpha-Fe
SO PHILOSOPHICAL MAGAZINE
LA English
DT Article
DE dislocation theory; dislocation dynamics; atomistic simulation;
   plasticity; plasticity of metals
ID CORE STRUCTURE; TRANSITION-METALS; IRON; MODEL; SIMULATION; DEFECT; CU
AB In this work, we seek to develop a new interatomic potential for alpha-Fe that is able to rationalize experimental flow stress data. We generate a series of potentials with similar bulk and point defect properties, but exhibit different energetic landscapes for the Peierls potential. The family of potentials all possess a compact core structure, which we find necessitates a camel-hump shaped Peierls potential. Within this constraint, we analyze the relationships between the Peierls potential, the 3-D kink nucleation energetics, and the resulting shape of the kink structures for the 1/2 < 111 > {110} screw dislocation. We find that one of our models, labeled MPG20, gives very good agreement with experimental flow stress data over the entire stress range considered.
C1 [Gordon, P. A.; Neeraj, T.] ExxonMobil Res & Engn Co, Annandale, NJ 08801 USA.
   [Mendelev, M. I.] Iowa State Univ Sci & Technol, Ames Lab, Ames, IA 50011 USA.
RP Gordon, PA (reprint author), ExxonMobil Res & Engn Co, 1545 Route 22 E, Annandale, NJ 08801 USA.
EM peter.a.gordon@exxonmobil.com
FU U.S. Department of Energy, Office of Basic Energy Science, Division of
   Materials Science and Engineering; U.S. Department of Energy by Iowa
   State University [DE-AC02-07CH11358]
FX A portion of this work was supported by the U.S. Department of Energy,
   Office of Basic Energy Science, Division of Materials Science and
   Engineering. Part of this research was performed at the Ames Laboratory.
   Ames Laboratory is operated for the U.S. Department of Energy by Iowa
   State University under Contract No. DE-AC02-07CH11358. The authors
   gratefully thank Ju Li for helpful discussions and guidance throughout
   this work.
NR 23
TC 26
Z9 26
U1 2
U2 18
PU TAYLOR & FRANCIS LTD
PI ABINGDON
PA 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND
SN 1478-6435
J9 PHILOS MAG
JI Philos. Mag.
PY 2011
VL 91
IS 30
BP 3931
EP 3945
DI 10.1080/14786435.2011.597947
PG 15
WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical
   Engineering; Physics, Applied; Physics, Condensed Matter
SC Materials Science; Metallurgy & Metallurgical Engineering; Physics
GA 869FZ
UT WOS:000298584000006
ER

PT J
AU Jeon, B
   Sankaranarayanan, SKRS
   van Duin, ACT
   Ramanathan, S
AF Jeon, Byoungseon
   Sankaranarayanan, Subramanian K. R. S.
   van Duin, Adri C. T.
   Ramanathan, Shriram
TI Influence of surface orientation and defects on early-stage oxidation
   and ultrathin oxide growth on pure copper
SO PHILOSOPHICAL MAGAZINE
LA English
DT Article
DE ReaxFF; copper; oxidation; molecular dynamics
ID REACTIVE FORCE-FIELD; SITU UHV-TEM; ELECTRONEGATIVITY EQUALIZATION
   METHOD; MOLECULAR-DYNAMICS SIMULATIONS; THIN-FILMS; CU(100) SURFACE;
   CU2O; KINETICS; CU(110); CU(001)
AB We investigate oxidation and oxide growth on single-crystal copper surfaces using reactive molecular dynamics simulation. The kinetics of surface oxide growth are strongly correlated with the microstructure of the metal substrates. Simulating oxide layer growth along the (100), (110), and (111) orientations of crystalline copper, oxidation characteristics are investigated at temperatures of 300 K and 600 K. The oxidation kinetics are found to strongly depend on the surface orientation, ambient temperature, and surface defects. The effect of surface morphology on oxidation characteristics is analyzed by comparing oxygen adsorption on various sites and the structure factor. The surface oxide formed on (100) retains the initial crystal structure in the 300-600 K range. The (100) surface shows the highest oxidation rate at both temperature conditions but saturates, facilitating oxygen adsorption on hollow sites. The oxidation kinetics of the (100) orientation are found to be not significantly affected by surface defects. (110) shows modest oxidation at 300 K but the highest oxidation is observed at 600 K. By surface disorder and reconstruction, the oxide layer is produced continuously. The (111) surface is sensitive to ambient temperature and surface defects, showing that surface reconstruction is a key element for further oxidation. The charge distribution of oxidized Cu atoms indicates multiple groups of stoichiometric oxides, while the fraction of CuO-like characteristics increases significantly on the (110) and (111) orientations at higher temperature (600 K). The energetics and mechanisms of oxidation on Cu metal substrates at the nanoscale are discussed in detail, and comparisons with available experimental and other theoretical studies are presented wherever possible.
C1 [Jeon, Byoungseon; Ramanathan, Shriram] Harvard Univ, Sch Engn & Appl Sci, Cambridge, MA 02138 USA.
   [Sankaranarayanan, Subramanian K. R. S.] Argonne Natl Lab, Ctr Nanoscale Mat, Argonne, IL 60439 USA.
   [van Duin, Adri C. T.] Penn State Univ, Dept Mech & Nucl Engn, University Pk, PA 16802 USA.
RP Jeon, B (reprint author), Harvard Univ, Sch Engn & Appl Sci, Cambridge, MA 02138 USA.
EM bjeon@seas.harvard.edu
RI Jeon, ByoungSeon/D-2281-2012
FU Office of Naval Research [N00014-10-1-0346]; U.S. Department of Energy,
   Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357]
FX This work has been supported by the Office of Naval Research, contract
   No. N00014-10-1-0346. The computational facilities have been provided by
   the Center for Nanoscale Materials (CNM) at Argonne National Laboratory
   and the Center for Nanoscale Systems (CNS) - National Nanotechnology
   Infrastructure Network (NNIN) at Harvard University. Use of the Center
   for Nanoscale Materials was supported by the U.S. Department of Energy,
   Office of Science, Office of Basic Energy Sciences, under Contract No.
   DE-AC02-06CH11357.
NR 54
TC 16
Z9 16
U1 2
U2 33
PU TAYLOR & FRANCIS LTD
PI ABINGDON
PA 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND
SN 1478-6435
J9 PHILOS MAG
JI Philos. Mag.
PY 2011
VL 91
IS 32
BP 4073
EP 4088
DI 10.1080/14786435.2011.598881
PG 16
WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical
   Engineering; Physics, Applied; Physics, Condensed Matter
SC Materials Science; Metallurgy & Metallurgical Engineering; Physics
GA 869GC
UT WOS:000298584600001
ER

PT J
AU Han, WZ
   Misra, A
   Mara, NA
   Germann, TC
   Baldwin, JK
   Shimada, T
   Luo, SN
AF Han, W. Z.
   Misra, A.
   Mara, N. A.
   Germann, T. C.
   Baldwin, J. K.
   Shimada, T.
   Luo, S. N.
TI Role of interfaces in shock-induced plasticity in Cu/Nb nanolaminates
SO PHILOSOPHICAL MAGAZINE
LA English
DT Article
DE Cu/Nb nanolaminate; shock loading; interfaces; deformation twinning
ID NANOCRYSTALLINE ALUMINUM; METALLIC COMPOSITES; ROOM-TEMPERATURE;
   DEFORMATION; MULTILAYERS; COPPER; MECHANISMS; STRENGTH; SCALE; EVOLUTION
AB We investigate deformation of pure Cu, pure Nb and 30nm Cu/30nm Nb nanolaminates induced by high strain rate shock loading. Abundant dislocation activities are observed in shocked pure Cu and Nb. In addition, a few deformation twins are found in the shocked pure Cu. In contrast, in shocked Cu/Nb nanolaminates, abundant deformation twins are found in the Cu layers, but only dislocations in the Nb layers. High resolution transmission electron microscopy reveals that the deformation twins in the Cu layers preferentially nucleate from the Cu(112)//Nb(112) interface habit planes rather than the predominant Cu(111)//Nb(110) interface planes. Our comparative study on the shock-induced plastic deformation of the pure metals (Cu and Nb) and the Cu/Nb nanolaminates underscores the critical role of heterogeneous phase interfaces in the dynamic deformation of multilayer materials.
C1 [Han, W. Z.; Misra, A.; Mara, N. A.; Germann, T. C.; Baldwin, J. K.; Shimada, T.; Luo, S. N.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA.
RP Han, WZ (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA.
EM wzhanmail@gmail.com; sluo@lanl.gov
RI Han, Weizhong/C-9963-2011; Luo, Sheng-Nian /D-2257-2010; Misra,
   Amit/H-1087-2012; Mara, Nathan/J-4509-2014; 
OI Luo, Sheng-Nian /0000-0002-7538-0541; Germann,
   Timothy/0000-0002-6813-238X; Mara, Nathan/0000-0002-9135-4693
FU US Department of Energy [2008LANL1026]; US Department of Energy, Office
   of Science, Office of Basic Energy Sciences, Energy Frontier Research
   Center (EFRC) [2008LANL1026]
FX This material is published by permission of the US Department of Energy
   under Award No. 2008LANL1026. The US Government retains for itself, and
   others acting on its behalf, a paid-up, non-exclusive, and irrevocable
   worldwide license in said article to reproduce, prepare derivative
   works, distribute copies to the public, and perform publicly and display
   publicly, by or on behalf of the Government.; This work is sponsored by
   the US Department of Energy, Office of Science, Office of Basic Energy
   Sciences, Energy Frontier Research Center (EFRC) under Award No.
   2008LANL1026.
NR 39
TC 28
Z9 28
U1 3
U2 30
PU TAYLOR & FRANCIS LTD
PI ABINGDON
PA 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND
SN 1478-6435
J9 PHILOS MAG
JI Philos. Mag.
PY 2011
VL 91
IS 32
BP 4172
EP 4185
DI 10.1080/14786435.2011.603706
PG 14
WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical
   Engineering; Physics, Applied; Physics, Condensed Matter
SC Materials Science; Metallurgy & Metallurgical Engineering; Physics
GA 869GC
UT WOS:000298584600006
ER

PT J
AU Dahal, HP
   Muniz, RA
   Haas, S
   Graf, MJ
   Balatsky, AV
AF Dahal, Hari P.
   Muniz, Rodrigo A.
   Haas, Stephan
   Graf, Matthias J.
   Balatsky, Alexander V.
TI Visualization of nano-plasmons in graphene
SO PHILOSOPHICAL MAGAZINE
LA English
DT Article
DE graphene; plasmon; tight-binding model; impurity; quantitative
   visualization
AB We study localized plasmons at the nanoscale (nano-plasmons) in graphene. The collective excitations of induced charge density modulations in graphene are drastically changed in the vicinity of a single impurity compared to graphene's bulk behavior. The dispersion of nano-plasmons depends on the number of electrons and the sign, strength and size of the impurity potential. Due to this rich parameter space the calculated dispersions are intrinsically multidimensional requiring an advanced visualization tool for their efficient analysis, which can be achieved with parallel rendering. To overcome the problem of analyzing thousands of very complex spatial patterns of nano-plasmonic modes, we take a combined visual and quantitative approach to investigate the excitations on the two-dimensional graphene lattice. Our visual and quantitative analysis shows that impurities trigger the formation of localized plasmonic excitations of various symmetries. We visually identify dipolar, quad-rupolar and radial modes, and quantify the spatial distributions of induced charges.
C1 [Dahal, Hari P.; Graf, Matthias J.; Balatsky, Alexander V.] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA.
   [Dahal, Hari P.; Balatsky, Alexander V.] Los Alamos Natl Lab, Ctr Integrated Nanotechnol, Los Alamos, NM 87545 USA.
   [Muniz, Rodrigo A.; Haas, Stephan] Univ So Calif, Dept Phys & Astron, Los Angeles, CA 90089 USA.
RP Graf, MJ (reprint author), Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA.
EM graf@lanl.gov
FU US Department of Energy [DE-AC52-06NA25396, DE-AC04-94AL85000]; National
   Nuclear Security Administration of the US Department of Energy through
   the Laboratory Directed Research and Development; Office of Basic Energy
   Sciences at the Center for Integrated Nanotechnologies at the Los Alamos
   National Laboratory [DE-AC52-06NA25396]; Sandia National Laboratories
   [DE-AC04-94AL85000]
FX This material is published by permission of the US Department of Energy
   under Contract Nos. DE-AC52-06NA25396 and DE-AC04-94AL85000. The US
   Government retains for itself, and others acting on its behalf, a
   paid-up, non-exclusive, and irrevocable worldwide license in said
   article to reproduce, prepare derivative works, distribute copies to the
   public, and perform publicly and display publicly, by or on behalf of
   the Government.; We are especially grateful to James Ahrens and John
   Patchett for many helpful discussions and support on the efficient use
   of ParaView. This work was carried out under the auspices of the
   National Nuclear Security Administration of the US Department of Energy
   through the Laboratory Directed Research and Development program and the
   Office of Basic Energy Sciences at the Center for Integrated
   Nanotechnologies at the Los Alamos National Laboratory under Contract
   No. DE-AC52-06NA25396 and Sandia National Laboratories under Contract
   No. DE-AC04-94AL85000.
NR 27
TC 1
Z9 1
U1 0
U2 11
PU TAYLOR & FRANCIS LTD
PI ABINGDON
PA 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND
SN 1478-6435
J9 PHILOS MAG
JI Philos. Mag.
PY 2011
VL 91
IS 33
BP 4276
EP 4292
DI 10.1080/14786435.2011.611827
PG 17
WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical
   Engineering; Physics, Applied; Physics, Condensed Matter
SC Materials Science; Metallurgy & Metallurgical Engineering; Physics
GA 869GG
UT WOS:000298585100007
ER

PT J
AU Ran, S
   Bud'ko, SL
   Canfield, PC
AF Ran, Sheng
   Bud'ko, Sergey L.
   Canfield, Paul C.
TI Effects of substitution on low-temperature physical properties of
   LuFe2Ge2
SO PHILOSOPHICAL MAGAZINE
LA English
DT Article
DE LuFe2Ge2; substitution; single crystal; magnetic phase transition
ID SINGLE-CRYSTALS; GROWTH; HEAT; LU
AB The low-temperature magnetic phase transition in LuFe2Ge2 is thought to be associated with itinerant magnetism. The effects of Y and Sc substitutions on the Lu site, as well as Ru and Co substitutions on the Fe site, on the low-temperature magnetic phase transition of the LuFe2Ge2 compound have been studied in single crystals via microscopic, thermodynamic and transport measurements. On one hand, Co substitution suppresses the transition below our base temperature of 2K even at our lowest substitution level. On the other hand, Sc substitution enhances the transition temperature, and Y or Ru substitution suppresses the transition to lower temperature. Phase diagrams for Y, Sc and Ru substitutions have been constructed and the possibility of a unifying, composite diagram is discussed.
C1 [Canfield, Paul C.] US DOE, Ames Lab, Ames, IA 50011 USA.
   Iowa State Univ, Dept Phys & Astron, Ames, IA 50011 USA.
RP Canfield, PC (reprint author), US DOE, Ames Lab, Ames, IA 50011 USA.
EM canfield@ameslab.gov
RI Canfield, Paul/H-2698-2014
FU Iowa State University [DE-AC02-07CH11358]; US Department of Energy,
   Office of Basic Energy Science, Division of Materials Sciences and
   Engineering; State of Iowa through the Iowa State University
FX The authors thank A. Kreyssig and M.S. Torikachvili for valuable
   discussions and W.E. Straszheim for the elemental analysis of the
   crystals. K. Kandel is also thanked for helping shape one sample. The
   Ames Laboratory is operated for the US Department of Energy by Iowa
   State University under Contract No. DE-AC02-07CH11358. This work was
   supported by the US Department of Energy, Office of Basic Energy
   Science, Division of Materials Sciences and Engineering. S.L.B. and
   P.C.C. were supported in part by the State of Iowa through the Iowa
   State University.
NR 20
TC 13
Z9 13
U1 3
U2 16
PU TAYLOR & FRANCIS LTD
PI ABINGDON
PA 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND
SN 1478-6435
J9 PHILOS MAG
JI Philos. Mag.
PY 2011
VL 91
IS 34
BP 4388
EP 4400
DI 10.1080/14786435.2011.621903
PG 13
WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical
   Engineering; Physics, Applied; Physics, Condensed Matter
SC Materials Science; Metallurgy & Metallurgical Engineering; Physics
GA 869GI
UT WOS:000298585300008
ER

PT J
AU Otsuka, K
   Saxena, A
   Deng, JK
   Ren, XB
AF Otsuka, Kazuhiro
   Saxena, Avadh
   Deng, Junkai
   Ren, Xiaobing
TI Mechanism of the shape memory effect in martensitic alloys: an
   assessment
SO PHILOSOPHICAL MAGAZINE
LA English
DT Article
DE shape memory alloys; mechanism of shape memory effect; martensitic
   transformation; twinning; lattice correspondence; group-subgroup
   relation; ferroics; ferrous martensite
ID AL-NI ALLOY; ORDERED FE3PT ALLOY; X-RAY-DIFFRACTION; FE-PT ALLOYS;
   R-PHASE; THERMOELASTIC MARTENSITE; CRYSTAL-STRUCTURE; SINGLE-CRYSTALS;
   CD ALLOY; TRANSFORMATION
AB The (one-way) shape memory effect is a phenomenon that when a martensitic alloy is deformed in a martensitic state it recovers its original shape upon heating to the parent phase. This is a universal effect for certain martensitic alloys. We will assess the mechanism of the effect critically and select the essential factors which govern the effect. We try to understand it from a unified view, invoking the group-subgroup symmetry relation between the parent and martensite phase, along with analysis of reversible twinning modes in martensite. By such an assessment, we will show why typical shape memory alloys, such as Ti-Ni, Cu-Al-Ni etc., exhibit good shape memory characteristics, while others, such as ferrous alloys, do not. Thus, we will show that most of the shape memory characteristics of various martensitic alloys can be understood consistently from such an approach.
C1 [Otsuka, Kazuhiro; Deng, Junkai; Ren, Xiaobing] Natl Inst Mat Sci, Ferro Phys Grp, Tsukuba, Ibaraki 3050047, Japan.
   [Saxena, Avadh] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA.
   [Deng, Junkai; Ren, Xiaobing] Xi An Jiao Tong Univ, Frontier Inst Sci & Technol, Multidisciplinary Mat Res Ctr, State Key Lab Mech Behav Mat, Xian 710049, Peoples R China.
RP Otsuka, K (reprint author), Natl Inst Mat Sci, Ferro Phys Grp, 1-2-1 Sengen, Tsukuba, Ibaraki 3050047, Japan.
EM otsuka.kazuhiro@nims.go.jp
RI Deng, Junkai/E-2315-2012; Ren, Xiaobing/B-6072-2009
OI Ren, Xiaobing/0000-0002-4973-2486
FU Foundation of Advancement of International Science in Tsukuba; US
   Department of Energy
FX The authors are grateful to many colleagues for stimulating discussions
   on the present topic: Professors Yunzhi Wang, M. Tokonami, T. Suzuki, T.
   Tadaki, T. Ohba, S. Morito, Y. Murakami and Y. Nakata. One of the
   authors (KO) also acknowledges the support of Foundation of Advancement
   of International Science in Tsukuba. Part of this work (AS) was
   supported by the US Department of Energy.
NR 90
TC 14
Z9 15
U1 6
U2 50
PU TAYLOR & FRANCIS LTD
PI ABINGDON
PA 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND
SN 1478-6435
J9 PHILOS MAG
JI Philos. Mag.
PY 2011
VL 91
IS 36
BP 4514
EP 4535
DI 10.1080/14786435.2011.608735
PG 22
WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical
   Engineering; Physics, Applied; Physics, Condensed Matter
SC Materials Science; Metallurgy & Metallurgical Engineering; Physics
GA 869GN
UT WOS:000298585800001
ER

PT J
AU Kulovits, A
   Wiezorek, JMK
   LaGrange, T
   Reed, BW
   Campbell, GH
AF Kulovits, Andreas
   Wiezorek, Joerg M. K.
   LaGrange, Thomas
   Reed, Bryan W.
   Campbell, Geoffrey H.
TI Revealing the transient states of rapid solidification in aluminum thin
   films using ultrafast in situ transmission electron microscopy
SO PHILOSOPHICAL MAGAZINE LETTERS
LA English
DT Article
DE in situ TEM; in situ laser melting; rapid solidification; aluminum;
   solidification; TEM; microstructural analysis; texture analysis
ID DIFFRACTION; SYSTEM; DTEM; PURE
AB Using high time resolution transmission electron microscopy, we have observed rapid solidification dynamics in 80nm thick Al thin films after pulsed laser melting. The nanometer spatial and 15 nanosecond temporal resolution of the dynamic transmission electron microscope (DTEM) at Lawrence Livermore National Laboratory allowed us to study the morphology and dynamics of the transformation front moving at speed of 0.1-10 m/s during rapid solidification. Additionally, we used an automated orientation imaging system in the TEM for the post-mortem analysis of grain orientations of the solidified microstructure near the position of the solid liquid interface at the start of solidification.
C1 [Kulovits, Andreas; Wiezorek, Joerg M. K.] Univ Pittsburgh, Dept Mech Engn & Mat Sci, Pittsburgh, PA 15261 USA.
   [LaGrange, Thomas; Reed, Bryan W.; Campbell, Geoffrey H.] Lawrence Livermore Natl Lab, Condensed Matter & Mat Div, Phys & Life Sci Directorate, Livermore, CA 94550 USA.
RP Kulovits, A (reprint author), Univ Pittsburgh, Dept Mech Engn & Mat Sci, 648 Benedum Hall,3700 OHara St, Pittsburgh, PA 15261 USA.
EM akk8@pitt.edu
RI Reed, Bryan/C-6442-2013; Campbell, Geoffrey/F-7681-2010
FU US Department of Energy by Lawrence Livermore National Laboratory;
   Office of Science, Office of Basic Energy Sciences, Division of
   Materials Sciences and Engineering of the US Department of Energy
   [DE-AC52-07NA27344]; Office of Basic Energy Sciences, Division of
   Materials Science and Engineering of US DOE [DE-FG02-08ER46545]
FX This work was performed under the auspices of the US Department of
   Energy by Lawrence Livermore National Laboratory and supported by the
   Office of Science, Office of Basic Energy Sciences, Division of
   Materials Sciences and Engineering of the US Department of Energy under
   Contract DE-AC52-07NA27344. Work performed at the University of
   Pittsburgh was supported by the Office of Basic Energy Sciences,
   Division of Materials Science and Engineering of US DOE (Grant No.
   DE-FG02-08ER46545)
NR 20
TC 12
Z9 12
U1 1
U2 24
PU TAYLOR & FRANCIS LTD
PI ABINGDON
PA 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND
SN 0950-0839
J9 PHIL MAG LETT
JI Philos. Mag. Lett.
PY 2011
VL 91
IS 4
BP 287
EP 296
DI 10.1080/09500839.2011.558030
PG 10
WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical
   Engineering; Physics, Applied; Physics, Condensed Matter
SC Materials Science; Metallurgy & Metallurgical Engineering; Physics
GA 732OK
UT WOS:000288196300007
ER

PT J
AU Caron, A
   Wunderlich, R
   Louzguine, DV
   Egami, T
   Fecht, HJ
AF Caron, A.
   Wunderlich, R.
   Louzguine, D. V.
   Egami, T.
   Fecht, H. -J.
TI On the glass transition temperature and the elastic properties in
   Zr-based bulk metallic glasses
SO PHILOSOPHICAL MAGAZINE LETTERS
LA English
DT Article
DE bulk metallic glasses; elasticity; local atomic strain; glass transition
ID EMBRITTLEMENT; FLUCTUATIONS; LIQUID
AB The temperature dependence of the elastic moduli was estimated from ultrasound time of flight measurements performed on bulk metallic glasses of composition Zr63-xCu24AlxNi10Co3. Using the corresponding values at the glass transition temperature, the local atomic strain was determined. The obtained values for the critical atomic strain calculated for 8 at% < x < 15 at% are close to the predicted universal criterion derived from a topological model, but may also reflect the difference in the chemical interaction that are not accounted by a topological approach.
C1 [Caron, A.; Louzguine, D. V.; Egami, T.; Fecht, H. -J.] Tohoku Univ, WPI Adv Inst Mat Res, Sendai, Miyagi 9808577, Japan.
   [Caron, A.; Wunderlich, R.; Fecht, H. -J.] Univ Ulm, Inst Micro & Nanomat, D-89081 Ulm, Germany.
   [Egami, T.] Univ Tennessee, Joint Inst Neutron Sci, Dept Mat Sci & Engn, Knoxville, TN 37996 USA.
   [Egami, T.] Univ Tennessee, Dept Phys & Astron, Knoxville, TN 37996 USA.
   [Egami, T.] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA.
   [Fecht, H. -J.] Karlsruhe Inst Technol, Inst Nanotechnol, D-76344 Eggenstein Leopoldshafen, Germany.
RP Caron, A (reprint author), Univ Saarland, Leibniz Inst New Mat, D-66123 Saarbrucken, Germany.
EM arnaud.caron@inm-gmbh.de
RI LOUZGUINE, Dmitri/D-2492-2010; Caron, Arnaud/B-6463-2010
OI LOUZGUINE, Dmitri/0000-0001-5716-4987; Caron, Arnaud/0000-0003-0985-7441
FU US Department of Energy, Office of Basic Energy Science, Materials
   Science and Engineering Division
FX One of the authors (A. Caron) thanks professor J. Perepezko from the
   University of Wisconsin-Madison for his comments. T. Egami was supported
   by the US Department of Energy, Office of Basic Energy Science,
   Materials Science and Engineering Division.
NR 23
TC 0
Z9 0
U1 3
U2 11
PU TAYLOR & FRANCIS LTD
PI ABINGDON
PA 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND
SN 0950-0839
J9 PHIL MAG LETT
JI Philos. Mag. Lett.
PY 2011
VL 91
IS 12
BP 751
EP 756
DI 10.1080/09500839.2011.616181
PG 6
WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical
   Engineering; Physics, Applied; Physics, Condensed Matter
SC Materials Science; Metallurgy & Metallurgical Engineering; Physics
GA 846NY
UT WOS:000296911700003
ER

PT J
AU Zepp, RG
   Erickson, DJ
   Paul, ND
   Sulzberger, B
AF Zepp, R. G.
   Erickson, D. J., III
   Paul, N. D.
   Sulzberger, B.
TI Effects of solar UV radiation and climate change on biogeochemical
   cycling: interactions and feedbacks
SO PHOTOCHEMICAL & PHOTOBIOLOGICAL SCIENCES
LA English
DT Review
ID DISSOLVED ORGANIC-MATTER; CARBON-MONOXIDE PHOTOPRODUCTION;
   METHYL-BROMIDE ALTERNATIVES; PLANT LITTER DECOMPOSITION; ULTRAVIOLET-B
   RADIATION; COASTAL SALT-MARSH; OCEAN ACIDIFICATION; METHANE EMISSIONS;
   TERRESTRIAL PLANTS; SURFACE WATERS
AB Solar UV radiation, climate and other drivers of global change are undergoing significant changes and models forecast that these changes will continue for the remainder of this century. Here we assess the effects of solar UV radiation on biogeochemical cycles and the interactions of these effects with climate change, including feedbacks on climate. Such interactions occur in both terrestrial and aquatic ecosystems. While there is significant uncertainty in the quantification of these effects, they could accelerate the rate of atmospheric CO2 increase and subsequent climate change beyond current predictions. The effects of predicted changes in climate and solar UV radiation on carbon cycling in terrestrial and aquatic ecosystems are expected to vary significantly between regions. The balance of positive and negative effects on terrestrial carbon cycling remains uncertain, but the interactions between UV radiation and climate change are likely to contribute to decreasing sink strength in many oceanic regions. Interactions between climate and solar UV radiation will affect cycling of elements other than carbon, and so will influence the concentration of greenhouse and ozone-depleting gases. For example, increases in oxygen-deficient regions of the ocean caused by climate change are projected to enhance the emissions of nitrous oxide, an important greenhouse and ozone-depleting gas. Future changes in UV-induced transformations of aquatic and terrestrial contaminants could have both beneficial and adverse effects. Taken in total, it is clear that the future changes in UV radiation coupled with human-caused global change will have large impacts on biogeochemical cycles at local, regional and global scales.
C1 [Zepp, R. G.] US EPA, Natl Exposure Res Lab, Athens, GA 30605 USA.
   [Erickson, D. J., III] Oak Ridge Natl Lab, Comp Sci & Math Div, Computat Earth Sci Grp, Oak Ridge, TN 37831 USA.
   [Paul, N. D.] Univ Lancaster, Lancaster Environm Ctr, Lancaster LA1 4YQ, England.
   [Sulzberger, B.] Swiss Fed Inst Aquat Sci & Technol Eawag, CH-8600 Dubendorf, Switzerland.
RP Zepp, RG (reprint author), US EPA, Natl Exposure Res Lab, 960 Coll Stn Rd, Athens, GA 30605 USA.
EM zepp.richard@epa.gov
RI Paul, Nigel/E-5350-2014
OI Paul, Nigel/0000-0001-6959-4239
NR 238
TC 47
Z9 48
U1 4
U2 69
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1474-905X
EI 1474-9092
J9 PHOTOCH PHOTOBIO SCI
JI Photochem. Photobiol. Sci.
PY 2011
VL 10
IS 2
BP 261
EP 279
DI 10.1039/c0pp90037k
PG 19
WC Biochemistry & Molecular Biology; Biophysics; Chemistry, Physical
SC Biochemistry & Molecular Biology; Biophysics; Chemistry
GA 714UV
UT WOS:000286835400005
PM 21253663
ER

PT S
AU Chen, RJ
   McClinton, BM
   George, SA
   Kim, Y
   Baclea-an, LM
   Naulleau, PP
AF Chen, Robert J.
   McClinton, Brittany M.
   George, Simi A.
   Kim, Yongbae
   Baclea-an, Lorie-Mae
   Naulleau, Patrick P.
BE Maurer, W
   Abboud, FE
TI Effect of repetitive acid-based cleaning on EUV mask lifetime and
   lithographic performance
SO PHOTOMASK TECHNOLOGY 2011
SE Proceedings of SPIE
LA English
DT Proceedings Paper
CT 31st International Symposium on Photomask Technology
CY SEP 19-22, 2011
CL Monterey, CA
SP Bay Area Chrome Users Soc (BACUS), SPIE
DE EUVL; mask; chemical cleaning; process performance
AB In this study, the impact of repetitive cleaning of EUV masks on reflectivity, surface roughness and lithographic performance was evaluated. Two masks were fabricated and patterned with the same layout using commercially available EUV blanks; one was subjected to 33 cleaning cycles and the other was kept as a reference. Wafers were patterned using both masks on the SEMATECH Berkeley 0.3 NA micro-field exposure tool (MET), and the data was used to determine process latitude and line edge roughness at regular intervals between cleaning cycles. Additionally, mask surface roughness and EUV reflectivity were also measured. After a total of 33 cleaning cycles, minimal degradation was observed in lithographic performance compared to the reference mask, as well as surface roughness and reflectivity.
C1 [Chen, Robert J.; Kim, Yongbae] Intel Corp, Santa Clara, CA 95054 USA.
   [McClinton, Brittany M.; George, Simi A.; Baclea-an, Lorie-Mae; Naulleau, Patrick P.] Ctr X Ray Opt, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA.
   [George, Simi A.] SCHOTT North Amer, Duryea, PA 18642 USA.
RP Chen, RJ (reprint author), Intel Corp, Santa Clara, CA 95054 USA.
EM robert.j.chen@intel.com; pnaulleau@lbl.gov
FU SEMATECH Berkeley MET; DOE, Office of Science; Basic Energy Sciences
   [DE-AC02-05CH11231]
FX We wish to acknowledge the expert support provided by Paul Denham,
   Gideon Jones, Nate Smith, and Christopher N. Anderson of the Center for
   X-Ray Optics at Lawrence Berkeley National Laboratory with the exposure
   tool. The entire CXRO engineering team builds and maintains the EUV
   exposure tool. We acknowledge SEMATECH for the support of the SEMATECH
   Berkeley MET and in particular the programmatic support from Dominic
   Ashworth, Bryan Rice, and Stefan Wurm. This work was supported in part
   by SEMATECH and carried out in part at Lawrence Berkeley National
   Laboratory's Advanced Light Source, which is supported by the DOE,
   Office of Science and the Basic Energy Sciences under Contract No.
   DE-AC02-05CH11231.
NR 5
TC 0
Z9 0
U1 0
U2 0
PU SPIE-INT SOC OPTICAL ENGINEERING
PI BELLINGHAM
PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA
SN 0277-786X
BN 978-0-81948-791-9
J9 PROC SPIE
PY 2011
VL 8166
AR 81661O
DI 10.1117/12.896975
PG 7
WC Engineering, Electrical & Electronic; Optics
SC Engineering; Optics
GA BYA87
UT WOS:000297792000045
ER

PT S
AU Naulleau, PP
   Goldberg, KA
   Gullikson, E
   Mochi, I
   McClinton, B
   Rastegar, A
AF Naulleau, Patrick P.
   Goldberg, Kenneth A.
   Gullikson, Eric
   Mochi, Iacopo
   McClinton, Brittany
   Rastegar, Abbas
BE Maurer, W
   Abboud, FE
TI Accelerating EUV learning with synchrotron light: Mask roughness
   challenges ahead
SO PHOTOMASK TECHNOLOGY 2011
SE Proceedings of SPIE
LA English
DT Proceedings Paper
CT 31st International Symposium on Photomask Technology
CY SEP 19-22, 2011
CL Monterey, CA
SP Bay Area Chrome Users Soc (BACUS), SPIE
DE extreme ultraviolet; lithography; multilayer; surface roughness;
   line-edge roughness
ID EXTREME-ULTRAVIOLET LITHOGRAPHY; LINE-EDGE ROUGHNESS; RETRIEVAL; PHASE
AB Despite significant progress in the commercialization of extreme ultraviolet (EUV) lithography, many important challenges remain, including in the area of masks. The issue of EUV phase roughness that can arise from either multilayer or capping layer roughness has recently garnered increasing concern. The problem with mask phase roughness is that it couples line-edge roughness (LER) through the formation of image plane speckle. The coupling from phase roughness to LER depends on many factors including roughness magnitude, roughness correlation length, illumination partial coherence, aberrations, defocus, and numerical aperture. Analysis shows that only on the order of 50 pm multilayer roughness may be tolerable at the 22-nm half-pitch node. Results also show that Atomic Force Microscopy (AFM) may not be a suitable method for measuring mask phase roughness due to its sensitivity to the surface only. Capping layer roughness is another significant concern especially given that it has been shown to increase with cleaning cycles. In this case, however, AFM does provide a reasonable metric.
C1 [Naulleau, Patrick P.; Goldberg, Kenneth A.; Gullikson, Eric; Mochi, Iacopo] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Ctr Xray Opt, Berkeley, CA 94720 USA.
RP Naulleau, PP (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Ctr Xray Opt, Berkeley, CA 94720 USA.
NR 20
TC 0
Z9 0
U1 0
U2 0
PU SPIE-INT SOC OPTICAL ENGINEERING
PI BELLINGHAM
PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA
SN 0277-786X
BN 978-0-81948-791-9
J9 PROC SPIE
PY 2011
VL 8166
AR 81660F
DI 10.1117/12.900488
PG 7
WC Engineering, Electrical & Electronic; Optics
SC Engineering; Optics
GA BYA87
UT WOS:000297792000005
ER

PT S
AU El-Kady, I
   Su, MF
   Reinke, CM
   Hopkins, PE
   Goettler, D
   Leseman, ZC
   Shaner, EA
   Olsson, RH
AF El-Kady, Ihab
   Su, Mehmet F.
   Reinke, Charles M.
   Hopkins, Patrick E.
   Goettler, Drew
   Leseman, Zayd C.
   Shaner, Eric A.
   Olsson, Roy H., III
BE Adibi, A
   Lin, SY
   Scherer, A
TI Manipulation of Thermal Phonons: A Phononic Crystal Route to High-ZT
   Thermoelectrics
SO PHOTONIC AND PHONONIC PROPERTIES OF ENGINEERED NANOSTRUCTURES
SE Proceedings of SPIE
LA English
DT Proceedings Paper
CT Conference on Photonic and Phononic Properties of Engineered
   Nanostructures
CY JAN 24-27, 2011
CL San Francisco, CA
SP SPIE
DE Phononic crystal; thermal conductivity; thermoelectric cooling; heat
   scavenging
ID CONDUCTIVITY
AB Phononic crystals (PnCs) are acoustic devices composed of a periodic arrangement of scattering centers embedded in a homogeneous background matrix with a lattice spacing on the order of the acoustic wavelength. When properly designed, a superposition of Bragg and Mie resonant scattering in the crystal results in the opening of a frequency gap over which there can be no propagation of elastic waves in the crystal, regardless of direction. In a fashion reminiscent of photonic lattices, PnC patterning results in a controllable redistribution of the phononic density of states. This property makes PnCs a particularly attractive platform for manipulating phonon propagation. In this communication, we discuss the profound physical implications this has on the creation of novel thermal phenomena, including the alteration of the heat capacity and thermal conductivity of materials, resulting in high-ZT materials and highly-efficient thermoelectric cooling and energy harvesting.
C1 [El-Kady, Ihab; Reinke, Charles M.; Hopkins, Patrick E.; Shaner, Eric A.; Olsson, Roy H., III] Sandia Natl Labs, Albuquerque, NM 87185 USA.
RP El-Kady, I (reprint author), Sandia Natl Labs, Albuquerque, NM 87185 USA.
EM ielkady@sandia.gov
RI El-Kady, Ihab/D-2886-2013
OI El-Kady, Ihab/0000-0001-7417-9814
NR 18
TC 1
Z9 1
U1 2
U2 11
PU SPIE-INT SOC OPTICAL ENGINEERING
PI BELLINGHAM
PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA
SN 0277-786X
BN 978-0-8194-8483-3
J9 PROC SPIE
PY 2011
VL 7946
AR 794615
DI 10.1117/12.891066
PG 9
WC Nanoscience & Nanotechnology; Optics
SC Science & Technology - Other Topics; Optics
GA BYE67
UT WOS:000298244400019
ER

PT S
AU Seibert, M
   Picorel, R
AF Seibert, Michael
   Picorel, Rafael
BE Carpentier, R
TI Isolation of Photosystem II Reaction Center Complexes from Plants
SO PHOTOSYNTHESIS RESEARCH PROTOCOLS, SECOND EDITION
SE Methods in Molecular Biology
LA English
DT Article; Book Chapter
DE Intrinsic protein; Isolation; Pigment protein complex; Photosystem II;
   Reaction center; Purification; Chromatography
ID ELECTRON-TRANSPORT PROPERTIES; SPINACH; POLYPEPTIDES; RESOLUTION
AB Methods to isolate and purify 6 and 5 Chl D1/D2/Cyt b(559) photosystem II (PSII) reaction center (RC) complexes from plants are presented, and the advantages and disadvantages of each procedure are discussed One of the simpler 6 Chl procedures and a procedure for isolating 5 Chl complexes are described in detail Furthermore, a rapid procedure that produces relatively large amounts of less pure 6 Chl material (i e, more nonpigmented protein) is also described Criteria to assess the purity of PSII RC preparations are presented, and problems associated with each of the isolation procedures are discussed
C1 [Seibert, Michael] Basic Sci Ctr, Natl Renewable Energy Lab, Golden, CO USA.
   [Picorel, Rafael] CSIC, Estn Expt Aula Dei, Zaragoza, Spain.
RP Seibert, M (reprint author), Basic Sci Ctr, Natl Renewable Energy Lab, Golden, CO USA.
RI PICOREL, RAFAEL/K-7930-2014
OI PICOREL, RAFAEL/0000-0003-3791-129X
NR 17
TC 1
Z9 1
U1 2
U2 4
PU HUMANA PRESS INC
PI TOTOWA
PA 999 RIVERVIEW DR, STE 208, TOTOWA, NJ 07512-1165 USA
SN 1064-3745
BN 978-1-60761-924-6
J9 METHODS MOL BIOL
JI Methods Mol. Biol.
PY 2011
VL 684
BP 17
EP 27
DI 10.1007/978-1-60761-925-3_3
D2 10.1007/978-1-60761-925-3
PG 11
WC Biochemical Research Methods; Biochemistry & Molecular Biology
SC Biochemistry & Molecular Biology
GA BSA49
UT WOS:000284030900003
PM 20960118
ER

PT S
AU Picorel, R
   Alfonso, M
   Seibert, M
AF Picorel, Rafael
   Alfonso, Miguel
   Seibert, Michael
BE Carpentier, R
TI Isolation and Purification of CP43 and CP47 Photosystem II Proximal
   Antenna Complexes from Plants
SO PHOTOSYNTHESIS RESEARCH PROTOCOLS, SECOND EDITION
SE Methods in Molecular Biology
LA English
DT Article; Book Chapter
DE Ion exchange chromatography; CP43; CP47; Photosystem II; Pigment-protein
   complexes; Purification; Spectroscopy
ID RESOLUTION
AB A method to isolate and purity CP43 and CP47 pigment protein complexes from Photosystem (PS) II of higher plants is presented The method has been developed in spinach, but it may also be valid for other plant species, since there is high PSII core complex homology in all plants Core complex, obtained from highly enriched PSII membrane fragments (the extrinsic proteins were previously removed by Tris treatment), is used as starting material The core complex is first treated with the chaotropic agent, LiClO4, and the nonionic detergent, n dodecyl beta D maltoside After dialysis against buffer lacking detergent or chaotropic agent, the solubilized material is separated by anion exchange chromatography using a TSK loyopearl DEAE 650s column CP43 complex does not bind to the column under these conditions and elutes along with free pigments and few other contaminants When the eluate becomes color less, the column is subjected to 1 0-170 mM LiClO4 linear gradient The main pigment elution band corresponds to the CP47 complex with some contaminants To obtain pure preparations of CP43 and CP47 complexes, other chromatographic steps were developed The CP43 material is passed through a S Sepharose cation exchange column at room temperature and then through a Q Sepharose anion exchange column After dialysis, the solution is passed through a new Q Sepharose anion exchange column at a different pH The bound material is eluted with a 10-70 mM MgSO4 linear gradient, and the fractions with a prominent peak at 670 nm and a clear shoulder at 683 nm are combined This constitutes the pure CP43 complex The CP47 material from the first column is dialyzed, loaded onto a new TSK Iovopearl DEAE 650s column, and eluted with a 0-175 mM LiClO4 linear gradient The fractions with a peak at 674 8 nm are combined and constitute the pure CP47 complex
C1 [Picorel, Rafael; Alfonso, Miguel] CSIC, Estn Expt Aula Dei, Zaragoza, Spain.
   [Seibert, Michael] Basic Sci Ctr, Natl Renewable Energy Lab, Golden, CO USA.
RP Picorel, R (reprint author), CSIC, Estn Expt Aula Dei, Zaragoza, Spain.
RI PICOREL, RAFAEL/K-7930-2014
OI PICOREL, RAFAEL/0000-0003-3791-129X
NR 8
TC 1
Z9 1
U1 3
U2 5
PU HUMANA PRESS INC
PI TOTOWA
PA 999 RIVERVIEW DR, STE 208, TOTOWA, NJ 07512-1165 USA
SN 1064-3745
BN 978-1-60761-924-6
J9 METHODS MOL BIOL
JI Methods Mol. Biol.
PY 2011
VL 684
BP 105
EP 112
DI 10.1007/978.1.60761.925.3_10
D2 10.1007/978-1-60761-925-3
PG 8
WC Biochemical Research Methods; Biochemistry & Molecular Biology
SC Biochemistry & Molecular Biology
GA BSA49
UT WOS:000284030900010
PM 20960125
ER

PT J
AU Liu, W
   Jie, Q
   Li, QA
   Chen, ZQ
   Li, BS
AF Liu, Wei
   Jie, Qing
   Li, Qiang
   Chen, Zhiqiang
   Li, Baosheng
TI Synchrotron X-ray study of filled skutterudites CeFe4Sb12 and
   Ce0.8Fe3CoSb12
SO PHYSICA B-CONDENSED MATTER
LA English
DT Article
DE Skutterudite; X-ray diffraction; Isothermal equation of state; High
   pressure
ID EQUATION-OF-STATE; THERMOELECTRIC-MATERIALS; CRYSTAL-STRUCTURE; PRESSURE
AB In situ synchrotron X-ray diffraction measurements are carried out on filled skutterudites CeFe4Sb12 and Ce0.8Fe3CoSb12 up to 32 and 20 GPa, respectively, at room temperature. No phase transformation was observed for both samples in the pressure range. Fitting the pressure-volume data (up to 10 GPa) to the third-order Birch-Murnaghan equation of state, the bulk modulus B-0 is determined to be 74(4) GPa, with the pressure derivative B'(0)=7(2) for CeFe4Sb12, and B-0=71(2) GPa and B'(0)=8(2) for Ce0.8Fe3CoSb12. The bulk moduli of filled skutterudites CeFe4Sb12 and Ce0.8Fe3CoSb12 in our study are smaller than those from previous studies on unfilled skutterudite CoSb3. The P-V curves of the unfilled skutterudite CoSb3 and filled skutterudites CeyFe4-xCoxSb12 showed good agreement, indicating that the Ce filling fraction and the replacement of Fe with Co have little effect on their compression behaviors. (C) 2010 Elsevier B.V. All rights reserved.
C1 [Liu, Wei; Li, Baosheng] SUNY Stony Brook, Inst Mineral Phys, Stony Brook, NY 11794 USA.
   [Jie, Qing; Li, Qiang] Brookhaven Natl Lab, Condensed Matter Phys & Mat Sci Dept, Upton, NY 11973 USA.
   [Chen, Zhiqiang] SUNY Stony Brook, Dept Geosci, Stony Brook, NY 11794 USA.
RP Liu, W (reprint author), SUNY Stony Brook, Inst Mineral Phys, Stony Brook, NY 11794 USA.
EM weiliu3@notes.cc.sunysb.edu
RI Jie, Qing/H-3780-2011; Li, Baosheng/C-1813-2013; chen,
   zhiqiang/C-9134-2013; Jie, Qing/N-8673-2013
FU DoE/NNSA [DEFG5209NA29458]; Office of Science, U.S. Department of Energy
   [DE-AC02-98CH10886]; US Department of Energy, Division of Materials
   Sciences and Division of Chemical Sciences [DE-AC02-76CH00016]; COMPRES
   [481]
FX We thank Dr. Sanjit Ghose for the support at the X17C beamline. This
   work was supported by DoE/NNSA (DEFG5209NA29458 to BL). QJ and QL are
   supported by the Office of Science, U.S. Department of Energy, under
   Contract no. DE-AC02-98CH10886. The experiments were carried out at the
   National Synchrotron Light Source (NSLS), which is supported by the US
   Department of Energy, Division of Materials Sciences and Division of
   Chemical Sciences under Contract no. DE-AC02-76CH00016. The operation of
   X17C is supported by COMPRES, the Consortium for Materials Properties
   Research in Earth Sciences, Mineral Physics Institute Publication no.
   481.
NR 26
TC 4
Z9 5
U1 2
U2 16
PU ELSEVIER SCIENCE BV
PI AMSTERDAM
PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
SN 0921-4526
J9 PHYSICA B
JI Physica B
PD JAN 1
PY 2011
VL 406
IS 1
BP 52
EP 55
DI 10.1016/j.physb.2010.10.011
PG 4
WC Physics, Condensed Matter
SC Physics
GA 693GI
UT WOS:000285212200011
ER

PT J
AU Park, CH
   Tan, LZ
   Louie, SG
AF Park, Cheol-Hwan
   Tan, Liang Zheng
   Louie, Steven G.
TI Theory of the electronic and transport properties of graphene under a
   periodic electric or magnetic field
SO PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
LA English
DT Article; Proceedings Paper
CT International Symposium on Nanoscience and Quantum Physics
CY FEB 23-25, 2009
CL Tokyo, JAPAN
SP Tokyo Inst Technol
ID CARBON NANOTUBES; STATES
AB We discuss the novel electronic properties of graphene under an external periodic scalar or vector potential, and the analytical and numerical methods used to investigate them. When graphene is subjected to a one-dimensional periodic scalar potential, owing to the linear dispersion and the chiral (pseudospin) nature of the electronic states, the group velocity of its carriers is renormalized highly anisotropically in such a manner that the velocity is invariant along the periodic direction but is reduced the most along the perpendicular direction. Under a periodic scalar potential, new massless Dirac fermions are generated at the supercell Brillouin zone boundaries. Also, we show that if the strength of the applied scalar potential is sufficiently strong, new zero-energy modes may be generated. With the periodic scalar potential satisfying some special conditions, the energy dispersion near the Dirac point becomes quasi one-dimensional. On the other hand, for graphene under a one-dimensional periodic vector potential (resulting in a periodic magnetic field perpendicular to the graphene plane), the group velocity is reduced isotropically and monotonically with the strength of the potential. (C) 2010 Elsevier B.V. All rights reserved.
C1 [Park, Cheol-Hwan; Tan, Liang Zheng; Louie, Steven G.] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA.
   [Park, Cheol-Hwan; Tan, Liang Zheng; Louie, Steven G.] Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.
RP Louie, SG (reprint author), Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA.
EM sglouie@berkeley.edu
RI Park, Cheol-Hwan/A-1543-2009
OI Park, Cheol-Hwan/0000-0003-1584-6896
NR 36
TC 8
Z9 8
U1 1
U2 17
PU ELSEVIER SCIENCE BV
PI AMSTERDAM
PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
SN 1386-9477
J9 PHYSICA E
JI Physica E
PD JAN
PY 2011
VL 43
IS 3
BP 651
EP 656
DI 10.1016/j.physe.2010.07.022
PG 6
WC Nanoscience & Nanotechnology; Physics, Condensed Matter
SC Science & Technology - Other Topics; Physics
GA 720HJ
UT WOS:000287271200003
ER

PT J
AU Haitz, R
   Tsao, JY
AF Haitz, Roland
   Tsao, Jeffrey Y.
TI Solid-state lighting: 'The case' 10 years after and future prospects
SO PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE
LA English
DT Article
DE Haitz' Law; lighting; light emitting diodes; solid-state lighting;
   disruptive innovation
AB Ten years ago, a white paper titled "The Case for a National Research Program on Semiconductor Lighting" outlined the promise and potential of semiconductor light-emitting diodes (LEDs) for general illumination. Since then, investments in the now-renamed field of solid-state lighting (SSL) have accelerated and considerable progress has been made, not always in the directions envisioned at the time. In this paper, two of the original four authors comment on the white paper's hits and misses, while making the original white paper available archivally as supplemental online material. Finally, we make new predictions for the coming 10-20 years. (C) 2010 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
C1 [Tsao, Jeffrey Y.] Sandia Natl Labs, Phys Chem & Nano Sci Ctr, Albuquerque, NM 87185 USA.
RP Tsao, JY (reprint author), 25 Adair Lane, Portola Valley, CA 94028 USA.
EM jytsao@sandia.gov
FU U. S. Department of Energy, Office of Basic Energy Sciences; United
   States Department of Energy's National Nuclear Security Administration
   [DE-AC04-94AL85000]
FX We are grateful to Jerry Simmons for careful edits and comments, though
   we of course take responsibility for remaining deficiencies. We are also
   grateful for helpful input from Mike Coltrin, Sasha Neumann, Daniel Noh,
   Taisuke Ohta, Ines Waldmueller, and Bob Walker. Work at Sandia National
   Laboratories was supported by Sandia's Solid-State-Lighting Science
   Energy Frontier Research Center, funded by the U. S. Department of
   Energy, Office of Basic Energy Sciences. Sandia is a multi-program
   laboratory operated by Sandia Corporation, a Lockheed Martin Company,
   for the United States Department of Energy's National Nuclear Security
   Administration under Contract No. DE-AC04-94AL85000.
NR 11
TC 94
Z9 96
U1 3
U2 41
PU WILEY-BLACKWELL
PI MALDEN
PA COMMERCE PLACE, 350 MAIN ST, MALDEN 02148, MA USA
SN 1862-6300
J9 PHYS STATUS SOLIDI A
JI Phys. Status Solidi A-Appl. Mat.
PD JAN
PY 2011
VL 208
IS 1
BP 17
EP 29
DI 10.1002/pssa.201026349
PG 13
WC Materials Science, Multidisciplinary; Physics, Applied; Physics,
   Condensed Matter
SC Materials Science; Physics
GA 720QL
UT WOS:000287295100002
ER

PT J
AU Chia, EEM
   Zhu, JX
   Talbayev, D
   Taylor, AJ
AF Chia, Elbert E. M.
   Zhu, Jian-Xin
   Talbayev, D.
   Taylor, A. J.
TI Competing energy scales in high-temperature superconductors: Ultrafast
   pump-probe studies
SO PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS
LA English
DT Review
DE superconductivity; time resolved spectroscopy; optical properties;
   magnetic properties; pnictide superconductors; cuprate superconductors
ID QUASI-PARTICLE DYNAMICS; SPIN-DENSITY-WAVE; ANTIFERROMAGNETIC ORDER;
   NEUTRON-SCATTERING; ELECTRON; SPECTROSCOPY; GAP; RELAXATION; PSEUDOGAP;
   YBA2CU3O7-DELTA
AB We present a review of photoexcited quasiparticle dynamics of cuprate and pnictide high-temperature superconductors in regimes (temperature, doping) where different phases such as superconductivity, spin-density-wave (SDW) and pseudogap phases coexist or compete with one another. We start with the overdoped cuprate superconductor Y1-xCaxBa2Cu3O7-delta, where the superconducting gap and pseudogap coexist in the superconducting state. In another cuprate Tl2Ba2Ca2Cu3Oy, we observe a competition between SDW and superconducting orders deep in the superconducting state. Finally, in the underdoped iron pnictide superconductor (Ba,K)Fe2As2, SDW order forms at 85 K, followed by superconductivity at 28 K. We also find the emergence of a normal-state order that suppresses SDW at a temperature T*similar to 60 K and argue that this normal-state order is a precursor to superconductivity. (C) 2010 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
C1 [Chia, Elbert E. M.] Nanyang Technol Univ, Sch Phys & Math Sci, Div Phys & Appl Phys, Singapore 637371, Singapore.
   [Zhu, Jian-Xin; Taylor, A. J.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA.
   [Talbayev, D.] Yale Univ, Dept Chem, New Haven, CT 06520 USA.
RP Chia, EEM (reprint author), Nanyang Technol Univ, Sch Phys & Math Sci, Div Phys & Appl Phys, Singapore 637371, Singapore.
EM elbertchia@ntu.edu.sg
RI Talbayev, Diyar/C-5525-2009; Chia, Elbert/B-6996-2011; 
OI Talbayev, Diyar/0000-0003-3537-1656; Chia, Elbert/0000-0003-2066-0834;
   Zhu, Jianxin/0000-0001-7991-3918
FU Singapore Ministry of Education [RG41/07, ARC23/08]; National Research
   Foundation of Singapore [NRF-CRP4-2008-04]; LANL LDRD; LANL Center for
   Integrated Nanotechnologies
FX This work was supported by the Singapore Ministry of Education AcRF Tier
   1 (RG41/07) and Tier 2 (ARC23/08) grants, National Research Foundation
   of Singapore (NRF-CRP4-2008-04) grant, LANL LDRD program, and LANL
   Center for Integrated Nanotechnologies. This paper is written in memory
   of the late Professor Sung-Ik Lee.
NR 61
TC 4
Z9 4
U1 2
U2 33
PU WILEY-V C H VERLAG GMBH
PI WEINHEIM
PA BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY
SN 1862-6254
J9 PHYS STATUS SOLIDI-R
JI Phys. Status Solidi-Rapid Res. Lett.
PD JAN
PY 2011
VL 5
IS 1
BP 1
EP 9
DI 10.1002/pssr.201004371
PG 9
WC Materials Science, Multidisciplinary; Physics, Applied; Physics,
   Condensed Matter
SC Materials Science; Physics
GA 715FW
UT WOS:000286867100003
ER

PT J
AU Peng, WP
   Johnson, GE
   Fortmeyer, IC
   Wang, P
   Hadjar, O
   Cooks, RG
   Laskin, J
AF Peng, Wen-Ping
   Johnson, Grant E.
   Fortmeyer, Ivy C.
   Wang, Peng
   Hadjar, Omar
   Cooks, R. Graham
   Laskin, Julia
TI Redox chemistry in thin layers of organometallic complexes prepared
   using ion soft landing
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID ASSEMBLED MONOLAYER SURFACES; MASS-SELECTED IONS; HETEROGENEOUS
   CATALYSIS; MATERIALS SCIENCE; ROOM-TEMPERATURE; SALEN COMPLEXES; PEPTIDE
   IONS; CLUSTERS; REACTIVITY; DEPOSITION
AB Soft landing (SL) of mass-selected ions is used to transfer catalytically-active metal complexes complete with organic ligands from the gas phase onto an inert surface. This is part of an effort to prepare materials with defined active sites and thus achieve molecular design of surfaces in a highly controlled way. Solution-phase electrochemical studies have shown that V(IV)O(salen) reacts in the presence of acid to form V(V)O(salen)(+) and the deoxygenated V(III)(salen)(+) complex-a key intermediate in the four electron reduction of O(2) by vanadium-salen. In this work, the V(V)O(salen)(+) and [Ni(II)(salen) + H](+) complexes were generated by electrospray ionization and mass-selected before being deposited onto an inert fluorinated self-assembled monolayer (FSAM) surface on gold. A time dependence study after ion deposition showed loss of O from V(V)O(salen)(+) forming V(III)(salen)(+) over a four-day period, indicating a slow interfacial reduction process. Similar results were obtained when other protonated molecules were co-deposited with V(V)O(salen)(+) on the FSAM surface. In all these experiments oxidation of the V(III)(salen)(+) product occurred upon exposure to oxygen or to air. The cyclic regeneration of V(V)O(salen)(+) upon exposure to molecular oxygen and its subsequent reduction to V(III)(salen)(+) in vacuum completes the catalytic cycle of O2 reduction by the immobilized vanadium-salen species. Moreover, our results represent the first evidence of formation of reactive organometallic complexes on substrates in the absence of solvent. Remarkably, deoxygenation of the oxo-vanadium complex, previously observed only in highly acidic non-aqueous solvents, occurs on the surface in the UHV environment using an acid which is deposited into the inert monolayer. This acid can be a protonated metal complex, e. g. [Ni(II)(salen) + H](+), or an organic acid such as protonated diaminododecane.
C1 [Cooks, R. Graham] Purdue Univ, Dept Chem, W Lafayette, IN 47907 USA.
   [Cooks, R. Graham] Purdue Univ, Ctr Analyt Instrumentat Dev, W Lafayette, IN 47907 USA.
   [Johnson, Grant E.; Fortmeyer, Ivy C.; Wang, Peng; Hadjar, Omar; Laskin, Julia] Pacific NW Natl Lab, Div Chem & Mat Sci, Richland, WA 99352 USA.
   [Peng, Wen-Ping] Natl Dong Hwa Univ, Dept Phys, Hualien 974, Taiwan.
RP Cooks, RG (reprint author), Purdue Univ, Dept Chem, 560 Oval Dr, W Lafayette, IN 47907 USA.
EM cooks@purdue.edu; Julia.Laskin@pnl.gov
RI Laskin, Julia/H-9974-2012; Cooks, R/G-1051-2015; 
OI Laskin, Julia/0000-0002-4533-9644; Cooks, R/0000-0002-9581-9603;
   Johnson, Grant/0000-0003-3352-4444
FU Chemical Sciences Division, Office of Basic Energy Sciences (BES) of the
   U.S. Department of Energy [DE-FG02-06ER15807]; National Science Council
   [NSC 96-2112-M-259-010-MY3]; Chemical Sciences Division of BES; DOE;
   U.S. DOE of Biological and Environmental Research
FX This work was supported by grants from the Chemical Sciences Division,
   Office of Basic Energy Sciences (BES) of the U.S. Department of Energy,
   DE-FG02-06ER15807 (RGC), National Science Council NSC
   96-2112-M-259-010-MY3 (WPP), and the grant from the Chemical Sciences
   Division of BES (JL). Ivy Fortmeyer acknowledges support from the DOE
   Science Undergraduate Laboratory Internship (SULI) program at Pacific
   Northwest National Laboratory (PNNL). The work was performed at the W.
   R. Wiley Environmental Molecular Sciences Laboratory (EMSL), a national
   scientific user facility sponsored by the U.S. DOE of Biological and
   Environmental Research and located at PNNL. PNNL is operated by Battelle
   for the U.S. DOE.
NR 47
TC 19
Z9 19
U1 0
U2 13
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1463-9076
J9 PHYS CHEM CHEM PHYS
JI Phys. Chem. Chem. Phys.
PY 2011
VL 13
IS 1
BP 267
EP 275
DI 10.1039/c0cp01457e
PG 9
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA 691RZ
UT WOS:000285099800031
PM 21076748
ER

PT J
AU Raff, JD
   Szanyi, J
   Finlayson-Pitts, BJ
AF Raff, Jonathan D.
   Szanyi, Janos
   Finlayson-Pitts, Barbara J.
TI Thermal and photochemical oxidation of self-assembled monolayers on
   alumina particles exposed to nitrogen dioxide
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID MINERAL OXIDE PARTICLES; GAS-PHASE OZONE; HETEROGENEOUS REACTIONS;
   ORGANIC-COMPOUNDS; ADSORBED NITRATE; IR SPECTROSCOPY; SURFACE-FILMS;
   ATMOSPHERIC PARTICLES; CHEMICAL-COMPOSITION; AEROSOL-PARTICLES
AB Alumina is an important component of airborne dust particles as well as of building materials and soils found in the tropospheric boundary layer. While the uptake and reactions of oxides of nitrogen and their photochemistry on alumina have been reported in the past, little is known about the chemistry when organics are also present. Fourier transform infrared (FTIR) spectroscopy at similar to 23 degrees C was used to study reactions of NO(2) on gamma-Al(2)O(3) particles that had been derivatized using 7-octenyltrichlorosilane to form a self-assembled monolayer (SAM). For comparison, the reactions with untreated gamma-Al(2)O(3) were also studied. In both cases, the particles were exposed to water vapor prior to NO(2) to provide adsorbed water for reaction. As expected, surface-bound HONO, NO(2)(-), and NO(3)(-) were formed. Surprisingly, oxidation of the organic by surface-bound nitrogen oxides was observed in the dark, forming organo-nitrogen products identified as nitronates (R(2)C=NO(2)(-)). Oxidation was more rapid under irradiation (lambda > 290 nm) and formed organic nitrates and carbonyl compounds and/or peroxy nitrates in addition to the products observed in the dark. Mass spectrometry of the gas phase during irradiation revealed the production of NO, CO(2), and CO. These studies provide evidence for oxidation of organic compounds on particles and boundary layer surfaces that are exposed to air containing oxides of nitrogen, as well as new pathways for the formation of nitrogen-containing compounds on these surfaces.
C1 [Raff, Jonathan D.; Finlayson-Pitts, Barbara J.] Univ Calif Irvine, Dept Chem, Irvine, CA 92697 USA.
   [Szanyi, Janos] Pacific NW Natl Lab, Inst Interfacial Catalysis, Richland, WA 99352 USA.
RP Finlayson-Pitts, BJ (reprint author), Univ Calif Irvine, Dept Chem, Irvine, CA 92697 USA.
EM bjfinlay@uci.edu
FU National Science Foundation [CHE-0836070, CHE-0431312, 0909227]; U.S.
   DOE, Office of Science/Biological and Environmental Research; U.S. DOE
   by Battelle Memorial Institute [DE-AC06-76RLO 1830]
FX We thank Ja Hun Kwak for XRD analysis of the alumina used in this study,
   and Alan Joly and Paul Gassman for assistance with emission
   spectroscopy. Christopher Dilbeck, Mark Engelhardt, Theresa McIntire,
   Samar Moussa and Zihua Zhu are gratefully acknowledged for helpful
   discussions. J.D.R. is grateful to the National Science Foundation for
   fellowship support under CHE-0836070. This work was carried out at
   AirUCI, an Environmental Molecular Sciences Institute funded by the
   National Science Foundation (Grant # CHE-0431312 and 0909227) and at the
   Environmental Molecular Sciences Laboratory (EMSL) at Pacific Northwest
   National Laboratory (PNNL). The EMSL is a national scientific user
   facility supported by the U.S. DOE, Office of Science/Biological and
   Environmental Research. PNNL is a multiprogram national laboratory
   operated for the U.S. DOE by Battelle Memorial Institute under Contract
   DE-AC06-76RLO 1830.
NR 90
TC 3
Z9 3
U1 3
U2 15
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1463-9076
J9 PHYS CHEM CHEM PHYS
JI Phys. Chem. Chem. Phys.
PY 2011
VL 13
IS 2
BP 604
EP 611
DI 10.1039/c0cp01041c
PG 8
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA 695RN
UT WOS:000285390400030
PM 21042648
ER

PT J
AU Feng, GA
   Qiao, R
   Huang, JS
   Dai, S
   Sumpter, BG
   Meunier, V
AF Feng, Guang
   Qiao, Rui
   Huang, Jingsong
   Dai, Sheng
   Sumpter, Bobby G.
   Meunier, Vincent
TI The importance of ion size and electrode curvature on electrical double
   layers in ionic liquids
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID MOLECULAR-DYNAMICS SIMULATION; TOTAL-ENERGY CALCULATIONS; AUGMENTED-WAVE
   METHOD; DIFFERENTIAL CAPACITANCE; FORCE-FIELD; CARBON SUPERCAPACITORS;
   BASIS-SET; TEMPERATURE; INTERFACE; POLARIZATION
AB Room-temperature ionic liquids (ILs) are an emerging class of electrolytes for supercapacitors. We investigate the effects of ion size and electrode curvature on the electrical double layers (EDLs) in two ILs 1-butyl-3-methylimidazolium chloride [BMIM][Cl] and 1-butyl-3-methylimidazolium hexafluorophosphate [BMIM][PF6], using a combination of molecular dynamics (MD) and quantum density functional theory (DFT) simulations. The sizes of the counter-ion and co-ion affect the ion distribution and orientational structure of EDLs. The EDL capacitances near both planar and cylindrical electrodes were found to follow the order: [BMIM][Cl] (near the positive electrode) > [BMIM][PF6] (near the positive electrode) approximate to [BMIM][Cl] (near the negative electrode) approximate to [BMIM][PF6] (near the negative electrode). The EDL capacitance was also found to increase as the electrode curvature increases. These capacitance data can be fit to the Helmholtz model and the recently proposed exohedral electrical double-cylinder capacitor (xEDCC) model when the EDL thickness is properly parameterized, even though key features of the EDLs in ILs are not accounted for in these models. To remedy the shortcomings of existing models, we propose a "Multiple Ion Layers with Overscreening" (MILO) model for the EDLs in ILs that takes into account two critical features of such EDLs, i.e., alternating layering of counter-ions and co-ions and charge overscreening. The capacitance computed from the MILO model agrees well with the MD prediction. Although some input parameters of the MILO model must be obtained from MD simulations, the MILO model may provide a new framework for understanding many important aspects of EDLs in ILs (e. g., the variation of EDL capacitance with the electrode potential) that are difficult to interpret using classical EDL models and experiments.
C1 [Feng, Guang; Qiao, Rui] Clemson Univ, Dept Mech Engn, Clemson, SC 29634 USA.
   [Huang, Jingsong; Dai, Sheng; Sumpter, Bobby G.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA.
   [Meunier, Vincent] Rensselaer Polytech Inst, Dept Phys Appl Phys & Astron, Troy, NY 12180 USA.
RP Qiao, R (reprint author), Clemson Univ, Dept Mech Engn, Clemson, SC 29634 USA.
EM rqiao@clemson.edu
RI Huang, Jingsong/A-2789-2008; Qiao, Rui/B-2350-2009; Meunier,
   Vincent/F-9391-2010; Feng, Guang/D-8989-2011; Sumpter,
   Bobby/C-9459-2013; Dai, Sheng/K-8411-2015; 
OI Huang, Jingsong/0000-0001-8993-2506; Qiao, Rui/0000-0001-5219-5530;
   Meunier, Vincent/0000-0002-7013-179X; Sumpter,
   Bobby/0000-0001-6341-0355; Dai, Sheng/0000-0002-8046-3931; Feng,
   Guang/0000-0001-6659-9181
FU NSF [CBET-0967175]; Division of Scientific User Facilities, U. S.
   Department of Energy
FX The authors at Clemson acknowledge support from NSF under grant No.
   CBET-0967175 and also thank the Clemson-CCIT office for providing
   computer time. R. Q. was partly supported by an appointment to the HERE
   program for faculty at the Oak Ridge National Laboratory (ORNL)
   administered by Oak Ridge Institute for Science and Education (ORISE).
   B. G. S., J.H., and V. M. gratefully acknowledge the support from the
   Laboratory Directed Research and Development Program of ORNL that helped
   support the initial phase of the study of the energy storage properties
   of ionic liquids inside carbon nanotubes and the Center for Nanophase
   Materials Sciences (CNMS), sponsored by the Division of Scientific User
   Facilities, U. S. Department of Energy, for supporting the work
   exploring the fundamental interfacial interactions of ionic liquids
   within nanoconfined graphitic systems. S. D. was supported as part of
   the Fluid Interface Reactions, Structures and Transport (FIRST) Center.
NR 54
TC 89
Z9 89
U1 10
U2 99
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1463-9076
J9 PHYS CHEM CHEM PHYS
JI Phys. Chem. Chem. Phys.
PY 2011
VL 13
IS 3
BP 1152
EP 1161
DI 10.1039/c0cp02077j
PG 10
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA 700NJ
UT WOS:000285750100039
PM 21079823
ER

PT J
AU Renzas, JR
   Huang, WY
   Zhang, YW
   Grass, ME
   Hoang, DT
   Alayoglu, S
   Butcher, DR
   Tao, F
   Liu, Z
   Somorjai, GA
AF Renzas, James Russell
   Huang, Wenyu
   Zhang, Yawen
   Grass, Michael E.
   Hoang, Dat Tien
   Alayoglu, Selim
   Butcher, Derek R.
   Tao, Franklin (Feng)
   Liu, Zhi
   Somorjai, Gabor A.
TI Rh1-xPdx nanoparticle composition dependence in CO oxidation by oxygen:
   catalytic activity enhancement in bimetallic systems
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID ULTRAHIGH-VACUUM; SUPPORTED RHODIUM; RH CATALYSTS; GROUP METALS; PD;
   SYNERGISM; NO; REDUCTION; PLATINUM; KINETICS
AB Bimetallic 15 nm Rh1-xPdx nanoparticle catalysts of five different compositions and supported on Si wafers have been synthesized, characterized using TEM, SEM, and XPS, and studied in CO oxidation by O-2 in two pressure regimes: atmospheric pressure and 100-200 mTorr. The RhPd bimetallic nanocrystals exhibited similar synergetic effect of increased reaction activity at both atmospheric (760 Torr) and moderate (100-200 mTorr) pressures compared with pure Pd or Rh. The magnitude of the effect depends on the relative pressures of the CO and O-2 reactant gases and the reaction temperature. The catalytic activity of the nanocrystals measured at moderate pressure is directly correlated to the APXPS studies, which were carried out in the same pressure. The APXPS studies suggest that the Pd-Rh interfaces are important for the enhanced activity of the bimetallic nanoparticles.
C1 [Renzas, James Russell; Huang, Wenyu; Hoang, Dat Tien; Alayoglu, Selim; Butcher, Derek R.; Tao, Franklin (Feng); Somorjai, Gabor A.] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.
   [Renzas, James Russell; Huang, Wenyu; Zhang, Yawen] Univ Calif Berkeley, Lawrence Berkeley Lab, Div Chem Sci, Berkeley, CA 94720 USA.
   [Zhang, Yawen] Peking Univ, Coll Chem & Mol Engn, Beijing 100871, Peoples R China.
   [Zhang, Yawen] Peking Univ, State Key Lab Rare Earth Mat Chem & Applicat, Beijing 100871, Peoples R China.
   [Zhang, Yawen] Peking Univ, PKU HKU Joint Lab Rare Earth Mat & Bioinorgan Che, Beijing 100871, Peoples R China.
   [Grass, Michael E.; Liu, Zhi] Univ Calif Berkeley, Lawrence Berkeley Lab, Adv Light Source, Berkeley, CA 94720 USA.
   [Grass, Michael E.] Hanyang Univ, Dept Appl Phys, Ansan 426791, South Korea.
   [Butcher, Derek R.; Tao, Franklin (Feng); Somorjai, Gabor A.] Univ Calif Berkeley, Lawrence Berkeley Lab, Div Mat Sci, Berkeley, CA 94720 USA.
RP Somorjai, GA (reprint author), Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.
EM somorjai@berkeley.edu
RI Liu, Zhi/B-3642-2009; Huang, Wenyu/L-3784-2014
OI Liu, Zhi/0000-0002-8973-6561; Huang, Wenyu/0000-0003-2327-7259
FU Office of Science, Office of Basic Energy Sciences of the U.S.
   Department of Energy [DE-AC02-05CH11231]; Peking University Education
   Foundation of China
FX This work was supported by the Director, Office of Science, Office of
   Basic Energy Sciences, of the U.S. Department of Energy under Contract
   No. DE-AC02-05CH11231. Y.W.Z. gratefully acknowledges the financial aid
   of Huaxin Distinguished Scholar Award from Peking University Education
   Foundation of China.
NR 26
TC 31
Z9 31
U1 2
U2 64
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1463-9076
J9 PHYS CHEM CHEM PHYS
JI Phys. Chem. Chem. Phys.
PY 2011
VL 13
IS 7
BP 2556
EP 2562
DI 10.1039/c0cp01858a
PG 7
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA 715NF
UT WOS:000286890500013
PM 21183987
ER

PT J
AU Bauer, JC
   Mullins, D
   Li, MJ
   Wu, ZL
   Payzant, EA
   Overbury, SH
   Dai, S
AF Bauer, J. Chris
   Mullins, David
   Li, Meijun
   Wu, Zili
   Payzant, E. Andrew
   Overbury, Steven H.
   Dai, Sheng
TI Synthesis of silica supported AuCu nanoparticle catalysts and the
   effects of pretreatment conditions for the CO oxidation reaction
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID LOW-TEMPERATURE OXIDATION; NIAU ALLOY NANOPARTICLES; GOLD NANOPARTICLES;
   INTERMETALLIC COMPOUNDS; TRICHLOROETHENE HYDRODECHLORINATION; HYDROGEN
   ACTIVATION; ALKALINE-SOLUTION; ROOM-TEMPERATURE; PARTICLE-SIZE;
   THIN-FILMS
AB Supported gold nanoparticles have generated an immense interest in the field of catalysis due to their extremely high reactivity and selectivity. Recently, alloy nanoparticles of gold have received a lot of attention due to their enhanced catalytic properties. Here we report the synthesis of silica supported AuCu nanoparticles through the conversion of supported Au nanoparticles in a solution of Cu(C2H3O2)(2) at 300 degrees C. The AuCu alloy structure was confirmed through powder XRD (which indicated a weakly ordered alloy phase), XANES, and EXAFS. It was also shown that heating the AuCu/SiO2 in an O-2 atmosphere segregated the catalyst into a Au-CuOx heterostructure between 150 degrees C to 240 degrees C. Heating the catalyst in H-2 at 300 degrees C reduced the CuOx back to Cu-0 to reform the AuCu alloy phase. It was found that the AuCu/SiO2 catalysts were inactive for CO oxidation. However, various pretreatment conditions were required to form a highly active and stable Au-CuOx/SiO2 catalyst to achieve 100% CO conversion below room-temperature. This is explained by the in situ FTIR result, which shows that CO molecules can be chemisorbed and activated only on the Au-CuOx/SiO2 catalyst but not on the AuCu/SiO2 catalyst.
C1 [Bauer, J. Chris; Mullins, David; Li, Meijun; Wu, Zili; Overbury, Steven H.; Dai, Sheng] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA.
   [Wu, Zili; Payzant, E. Andrew; Overbury, Steven H.; Dai, Sheng] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA.
   [Dai, Sheng] Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA.
RP Dai, S (reprint author), Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA.
EM dais@ornl.gov
RI Payzant, Edward/B-5449-2009; Wu, Zili/F-5905-2012; Bauer,
   John/J-3150-2012; Overbury, Steven/C-5108-2016; Dai, Sheng/K-8411-2015
OI Payzant, Edward/0000-0002-3447-2060; Wu, Zili/0000-0002-4468-3240;
   Overbury, Steven/0000-0002-5137-3961; Dai, Sheng/0000-0002-8046-3931
FU Division of Chemical Sciences, Geosciences, and Biosciences, Office of
   Basic Energy Sciences, U.S. Department of Energy [DE-AC05-00OR22725];
   Oak Ridge National Laboratory by the Scientific User Facilities
   Division, U.S. Department of Energy; US Department of Energy, Office of
   Science, Office of Basic Energy Sciences [DE-AC02-98CH10886]
FX The research was sponsored by the Division of Chemical Sciences,
   Geosciences, and Biosciences, Office of Basic Energy Sciences, U.S.
   Department of Energy, under Contract No. DE-AC05-00OR22725 with Oak
   Ridge National Laboratory, managed and operated by UT-Battelle, LLC. Use
   of the National Synchrotron Light Source, Brookhaven National
   Laboratory, was supported by the US Department of Energy, Office of
   Science, Office of Basic Energy Sciences, under Contract No.
   DE-AC02-98CH10886. A portion of this research was conducted at the
   Center for Nanophase Materials Sciences, which is sponsored at Oak Ridge
   National Laboratory by the Scientific User Facilities Division, U.S.
   Department of Energy.
NR 80
TC 49
Z9 49
U1 11
U2 89
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1463-9076
EI 1463-9084
J9 PHYS CHEM CHEM PHYS
JI Phys. Chem. Chem. Phys.
PY 2011
VL 13
IS 7
BP 2571
EP 2581
DI 10.1039/c0cp01859g
PG 11
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA 715NF
UT WOS:000286890500015
PM 21246124
ER

PT J
AU Nizkorodov, SA
   Laskin, J
   Laskin, A
AF Nizkorodov, Sergey A.
   Laskin, Julia
   Laskin, Alexander
TI Molecular chemistry of organic aerosols through the application of high
   resolution mass spectrometry
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID ION-CYCLOTRON RESONANCE; DESORPTION ELECTROSPRAY-IONIZATION;
   ATMOSPHERIC-PRESSURE PHOTOIONIZATION; BIOMASS BURNING AEROSOLS; URBAN
   SUPERSITE T0; CHEMICAL-IONIZATION; AMBIENT CONDITIONS; PARTICLE
   ANALYSIS; FULVIC-ACIDS; MEXICO-CITY
AB Understanding the molecular composition and fundamental chemical transformations of organic aerosols (OA) during their formation and aging is both a major challenge and the area of great uncertainty in atmospheric research. Particularly, little is known about fundamental relationship between the chemical composition and physicochemical properties of OA, their atmospheric history, evolution, and the impact on the environment. Ambient soft-ionization methods combined with high-resolution mass spectrometry (HR-MS) analysis provide detailed information on the molecular content of OA that is pivotal for improving the understanding of their complex composition, multi-phase aging chemistry, direct (light absorption and scattering) and indirect (aerosol-cloud interactions) effects on atmospheric radiation and climate, health effects. The HR-MS methods can detect thousands of individual OA constituents at once, provide their elemental formulae from accurate mass measurements and structural information based on tandem mass spectrometry. Integration with additional analytical tools, such as chromatography and UV/Vis absorption spectroscopy, makes it possible to further separate OA compounds by their polarity and ability to absorb solar radiation. The goal of this perspective is to describe contemporary HR-MS methods, review recent applications in field and laboratory studies of OA, and explain how the information obtained from HR-MS methods can be translated into an improved understanding of OA chemistry.
C1 [Nizkorodov, Sergey A.] Univ Calif Irvine, Dept Chem, Irvine, CA 92617 USA.
   [Laskin, Julia] Pacific NW Natl Lab, Div Chem & Mat Sci, Richland, WA 99352 USA.
   [Laskin, Alexander] Pacific NW Natl Lab, Environm Mol Sci Lab, Richland, WA 99352 USA.
RP Nizkorodov, SA (reprint author), Univ Calif Irvine, Dept Chem, Irvine, CA 92617 USA.
EM nizkorod@uci.edu; julia.laskin@pnl.gov; alexander.laskin@pnl.gov
RI Laskin, Alexander/I-2574-2012; Laskin, Julia/H-9974-2012; Nizkorodov,
   Sergey/I-4120-2014
OI Laskin, Alexander/0000-0002-7836-8417; Laskin,
   Julia/0000-0002-4533-9644; Nizkorodov, Sergey/0000-0003-0891-0052
FU National Science Foundation [ATM-0831518, CHE-0909227]; Chemical
   Sciences Division Office of Basic Energy Sciences of the US DOE; W. R.
   Wiley Environmental Molecular Sciences Laboratory (EMSL); Office of
   Biological and Environmental Research of the US PNNL [DE-AC06-76RL0
   1830]
FX The authors acknowledge financial support from the National Science
   Foundation (ATM-0831518 and CHE-0909227), the Chemical Sciences
   Division, Office of Basic Energy Sciences of the US DOE, and the
   intramural research and development program of the W. R. Wiley
   Environmental Molecular Sciences Laboratory (EMSL). EMSL is a national
   scientific user facility located at PNNL, and sponsored by the Office of
   Biological and Environmental Research of the US PNNL is operated for US
   DOE by Battelle Memorial Institute under Contract No. DE-AC06-76RL0
   1830. The authors also thank their colleagues who profoundly influenced
   and co-authored individual projects conducted in the authors' groups and
   conveyed by this perspective manuscript: G. A. Anderson, A. P. Bateman,
   D. L. Bones, A. L. Chang-Graham, Y. Desyaterik, T. J. Johnson, L. Q.
   Nguyen, T. B. Nguyen, L. T. Profeta, P. J. Roach, G. W. Slysz, J. S.
   Smith, M. L. Walser, and R. J. Yokelson.
NR 153
TC 59
Z9 59
U1 6
U2 75
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1463-9076
EI 1463-9084
J9 PHYS CHEM CHEM PHYS
JI Phys. Chem. Chem. Phys.
PY 2011
VL 13
IS 9
BP 3612
EP 3629
DI 10.1039/c0cp02032j
PG 18
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA 722DP
UT WOS:000287411700003
PM 21206953
ER

PT J
AU Baker, SN
   Zhao, H
   Pandey, S
   Heller, WT
   Bright, FV
   Baker, GA
AF Baker, Sheila N.
   Zhao, Hua
   Pandey, Siddharth
   Heller, William T.
   Bright, Frank V.
   Baker, Gary A.
TI Fluorescence energy transfer efficiency in labeled yeast cytochrome c: a
   rapid screen for ion biocompatibility in aqueous ionic liquids
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID 1-BUTYL-3-METHYLIMIDAZOLIUM CHLORIDE; PROTEIN DENATURATION; STABILITY;
   SCATTERING; LANDSCAPE; WATER; VIEW
AB A fluorescence energy transfer "de-quenching'' assay was implemented to follow the equilibrium unfolding behaviour of site-specific tetramethylrhodamine-labelled yeast cytochrome c in aqueous ionic liquid solutions; additionally, this approach offers the prospect of naked eye screening for biocompatible ion combinations in hydrated ionic liquids.
C1 [Baker, Sheila N.; Heller, William T.; Baker, Gary A.] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37931 USA.
   [Zhao, Hua] Savannah State Univ, Chem Program, Savannah, GA 31404 USA.
   [Pandey, Siddharth] Indian Inst Technol Delhi, Dept Chem, New Delhi 110016, India.
   [Bright, Frank V.] SUNY Buffalo, Dept Chem, Buffalo, NY 14260 USA.
RP Baker, GA (reprint author), Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37931 USA.
EM bakerga1@ornl.gov
RI Baker, Gary/H-9444-2016; 
OI Baker, Gary/0000-0002-3052-7730; Bright, Frank/0000-0002-1500-5969;
   Zhao, Hua/0000-0002-5761-2089
FU Presidential Early Career Award for Scientists and Engineers
FX G.A.B. acknowledges a Presidential Early Career Award for Scientists and
   Engineers for partial support of this work.
NR 30
TC 28
Z9 28
U1 0
U2 11
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1463-9076
J9 PHYS CHEM CHEM PHYS
JI Phys. Chem. Chem. Phys.
PY 2011
VL 13
IS 9
BP 3642
EP 3644
DI 10.1039/c0cp02345k
PG 3
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA 722DP
UT WOS:000287411700007
PM 21229155
ER

PT J
AU Yang, X
   Jasper, AW
   Giri, BR
   Kiefer, JH
   Tranter, RS
AF Yang, X.
   Jasper, A. W.
   Giri, B. R.
   Kiefer, J. H.
   Tranter, R. S.
TI A shock tube and theoretical study on the pyrolysis of 1,4-dioxane
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID MULTIREFERENCE PERTURBATION-THEORY; CONFIGURATION-INTERACTION
   CALCULATIONS; TEMPERATURE RATE CONSTANTS; HYDROXYL RADICALS;
   THERMAL-DECOMPOSITION; WAVE-FUNCTIONS; BASIS-SETS;
   VIBRATIONAL-RELAXATION; RATE COEFFICIENTS; ETHYLENE
AB The dissociation of 1, 2 and 4% 1,4-dioxane dilute in krypton was studied in a shock tube using laser schlieren densitometry, LS, for 1550-2100 K with 56 +/- 4 and 123 +/- 3 Torr. Products were identified by time-of-flight mass spectrometry, TOF-MS. 1,4-dioxane was found to initially dissociate via C-O bond fission followed by nearly equal contributions from pathways involving 2,6 H-atom transfers to either the O or C atom at the scission site. The 'linear' species thus formed (ethylene glycol vinyl ether and 2-ethoxyacetaldehyde) then dissociate by central fission at rates too fast to resolve. The radicals produced in this fission break down further to generate H, CH(3) and OH, driving a chain decomposition and subsequent exothermic recombination. High-level ab initio calculations were used to develop a potential energy surface for the dissociation. These results were incorporated into an 83 reaction mechanism used to simulate the LS profiles with excellent agreement. Simulations of the TOF-MS experiments were also performed with good agreement for consumption of 1,4-dioxane. Rate coefficients for the overall initial dissociation yielded k(123Torr) = (1.58 +/- 0.50) x 10(59) x T-(13.63) x exp(-43970/T) s(-1) and k(58Torr) = (3.16 +/- 1.10) x 10(79) x T(-19.13) x exp(-51326/T) s(-1) for 1600 < T < 2100 K.
C1 [Yang, X.; Giri, B. R.; Tranter, R. S.] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA.
   [Jasper, A. W.] Sandia Natl Labs, Combust Res Facil, Livermore, CA 94551 USA.
   [Kiefer, J. H.] Univ Illinois, Dept Chem Engn, Chicago, IL 60607 USA.
RP Tranter, RS (reprint author), Argonne Natl Lab, Chem Sci & Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA.
RI Yang, Xueliang/D-8983-2011; Jasper, Ahren/A-5292-2011
FU Office of Basic Energy Sciences, Division of Chemical Sciences,
   Geosciences, and Biosciences, U.S. Department of Energy
   [DE-AC02-06CH11357, DE-AC04-94-AL85000, DE-FE-85ER13384]
FX Helpful discussions with Lawrence B. Harding and James A. Miller are
   gratefully acknowledged. This work was performed under the auspices of
   the Office of Basic Energy Sciences, Division of Chemical Sciences,
   Geosciences, and Biosciences, U.S. Department of Energy, under contract
   numbers DE-AC02-06CH11357, DE-AC04-94-AL85000, DE-FE-85ER13384.
NR 82
TC 11
Z9 11
U1 1
U2 21
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1463-9076
J9 PHYS CHEM CHEM PHYS
JI Phys. Chem. Chem. Phys.
PY 2011
VL 13
IS 9
BP 3686
EP 3700
DI 10.1039/c0cp01541e
PG 15
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA 722DP
UT WOS:000287411700014
PM 21183995
ER

PT J
AU de Oteyza, DG
   Barrena, E
   Dosch, H
   Ortega, JE
   Wakayama, Y
AF de Oteyza, Dimas G.
   Barrena, Esther
   Dosch, Helmut
   Enrique Ortega, J.
   Wakayama, Yutaka
TI Tunable symmetry and periodicity in binary supramolecular nanostructures
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID C-60 MOLECULAR CHAINS; COPPER-PHTHALOCYANINE; DOMAIN-STRUCTURES;
   METAL-SURFACES; ORIENTATION; ASSEMBLIES; MONOLAYERS; NETWORKS;
   ORGANIZATION; NANOMESH
AB We present a route to change the "compositional" order of highly crystalline binary layers comprising diindenoperylene and copper-phthalocyanines from two- to one-dimensional periodicity. This is achieved by exchanging fluorine with hydrogen atoms in the phthalocyanines, thereby reducing the C-F ... H-C interactions and allowing the interplay of long-range electrostatic interactions in mesoscopic phases. Linear patterns are thus obtained, whose periodicity can be additionally tuned by an appropriate stoichiometry of the components.
C1 [de Oteyza, Dimas G.] Donostia Int Phys Ctr, San Sebastian 20018, Spain.
   [de Oteyza, Dimas G.; Wakayama, Yutaka] Natl Inst Mat Sci, Adv Elect Mat Ctr, Tsukuba, Ibaraki 3050044, Japan.
   [Barrena, Esther] Max Planck Inst Met Res, D-70569 Stuttgart, Germany.
   [Barrena, Esther] CSIC, Inst Ciencia Mat Barcelona, Bellaterra 08193, Spain.
   [Dosch, Helmut] Deutsch Elektronen Synchrotron DESY, D-22607 Hamburg, Germany.
   [Enrique Ortega, J.] Mat Phys Ctr MPC, Ctr Fis Mat CSIC UPV EHU, San Sebastian 20018, Spain.
   [Enrique Ortega, J.] Univ Basque Country, Dept Fis Aplicada, San Sebastian 20018, Spain.
RP de Oteyza, DG (reprint author), Univ Calif Berkeley, Lawrence Berkeley Lab, 1 Cyclotron Rd, Berkeley, CA 94720 USA.
EM dgoteyza@lbl.gov
RI CSIC-UPV/EHU, CFM/F-4867-2012; de Oteyza, Dimas/H-5955-2013; Barrena,
   Esther/B-7683-2014; ortega, enrique/I-4445-2012; DONOSTIA INTERNATIONAL
   PHYSICS CTR., DIPC/C-3171-2014
OI de Oteyza, Dimas/0000-0001-8060-6819; Barrena,
   Esther/0000-0001-9163-2959; 
FU Japanese Society for the Promotion of Science (JSPS)
FX D.G.O. acknowledges the Japanese Society for the Promotion of Science
   (JSPS) for a short-term postdoctoral fellowship.
NR 47
TC 12
Z9 12
U1 0
U2 14
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1463-9076
J9 PHYS CHEM CHEM PHYS
JI Phys. Chem. Chem. Phys.
PY 2011
VL 13
IS 10
BP 4220
EP 4223
DI 10.1039/c0cp02388d
PG 4
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA 724NY
UT WOS:000287584700003
PM 21283906
ER

PT J
AU Garcia, RM
   Song, YJ
   Dorin, RM
   Wang, HR
   Moreno, AM
   Jiang, YB
   Tian, YM
   Qiu, Y
   Medforth, CJ
   Coker, EN
   van Swol, F
   Miller, JE
   Shelnutt, JA
AF Garcia, Robert M.
   Song, Yujiang
   Dorin, Rachel M.
   Wang, Haorong
   Moreno, Andres M.
   Jiang, Ying-Bing
   Tian, Yongming
   Qiu, Yan
   Medforth, Craig J.
   Coker, Eric N.
   van Swol, Frank
   Miller, James E.
   Shelnutt, John A.
TI Templated growth of platinum nanowheels using the inhomogeneous reaction
   environment of bicelles
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID MODEL MEMBRANES; MAGNETIC ALIGNMENT; PROTEINS; EMISSIONS;
   NANOSTRUCTURES; SHEETS; CELLS
AB Novel platinum nanowheels were synthesized by the reduction of aqueous platinum complex with ascorbic acid in the presence of disk-like bicelles. The platinum nanowheels possess thickened centers and flared edges that are connected by dendritic platinum nanosheets. This structural complexity can be attributed to the inhomogeneous micro-environment of the templating bicelles consisting of a central bi-layer region and a high curvature rim. The formation mechanism of the nanowheels was investigated by imaging nanostructures at different stages of the reaction. The templating bicelles were also imaged by TEM with the aid of negative staining. The variation of reaction parameters including platinum concentration, temperature, and total concentration of surfactants (CTAB + FC7) led to other types of platinum nanostructures, such as circular dendritic nanosheets with a tunable diameter and rectangular dendritic nanosheets. Interestingly, under irradiation by a TEM electron beam, the dendritic nanosheet portion of the nanowheels transforms into a metastable holey sheet. In addition, the platinum nanowheels have an electrochemical active surface area comparable to that of ETEK platinum black and thus are expected to have potential applications in catalysis.
C1 [Garcia, Robert M.; Song, Yujiang; Dorin, Rachel M.; Wang, Haorong; Moreno, Andres M.; Jiang, Ying-Bing; Tian, Yongming; Qiu, Yan; Medforth, Craig J.; Coker, Eric N.; van Swol, Frank; Miller, James E.; Shelnutt, John A.] Sandia Natl Labs, Adv Mat Lab, Albuquerque, NM 87106 USA.
   [Garcia, Robert M.; Dorin, Rachel M.; Wang, Haorong; Moreno, Andres M.; Jiang, Ying-Bing; Tian, Yongming; Qiu, Yan; Medforth, Craig J.; van Swol, Frank] Univ New Mexico, Dept Chem & Nucl Engn, Albuquerque, NM 87131 USA.
   [Song, Yujiang] Chinese Acad Sci, Dalian Inst Chem Phys, Dalian 116023, Peoples R China.
   [Shelnutt, John A.] Univ Georgia, Dept Chem, Athens, GA 30602 USA.
RP Song, YJ (reprint author), Sandia Natl Labs, Adv Mat Lab, Albuquerque, NM 87106 USA.
EM yjsong@dicp.ac.cn; medforth@unm.edu; jasheln@sandia.gov
RI Miller, James/C-1128-2011; Tian, Yongming/B-9720-2009; Song,
   Yujiang/A-8700-2009; Medforth, Craig/D-8210-2013; REQUIMTE,
   FMN/M-5611-2013; REQUIMTE, UCIBIO/N-9846-2013; Cabanas,
   Beatriz/M-1037-2014
OI Miller, James/0000-0001-6811-6948; Medforth, Craig/0000-0003-3046-4909;
   Cabanas, Beatriz/0000-0002-1018-8647
FU Chinese Academy of Sciences (CAS); Office of Basic Energy Sciences,
   United States Department of Energy; United States Department of Energy's
   National Nuclear Security Administration [DEAC04-94AL85000]
FX This work was partially supported by the "100 Talents" program of the
   Chinese Academy of Sciences (CAS) and the Office of Basic Energy
   Sciences, United States Department of Energy. Sandia is a multiprogram
   laboratory operated by Sandia Corporation, a Lockheed Martin Company,
   for the United States Department of Energy's National Nuclear Security
   Administration under Contract DEAC04-94AL85000.
NR 31
TC 14
Z9 14
U1 2
U2 39
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1463-9076
J9 PHYS CHEM CHEM PHYS
JI Phys. Chem. Chem. Phys.
PY 2011
VL 13
IS 11
BP 4846
EP 4852
DI 10.1039/c0cp01930e
PG 7
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA 729DZ
UT WOS:000287930100009
PM 21180751
ER

PT J
AU Ahr, B
   Chollet, M
   Adams, B
   Lunny, EM
   Laperle, CM
   Rose-Petruck, C
AF Ahr, Brian
   Chollet, Matthieu
   Adams, Bernhard
   Lunny, Elizabeth M.
   Laperle, Christopher M.
   Rose-Petruck, Christoph
TI Picosecond X-ray absorption measurements of the ligand substitution
   dynamics of Fe(CO)(5) in ethanol
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID MOLECULAR-ORBITAL METHODS; GAUSSIAN-TYPE BASIS; FEMTOSECOND TRANSIENT
   ABSORPTION; FREE-ELECTRON LASER; SOLVATED FE(CO)(5); IRON PENTACARBONYL;
   SYNCHROTRON-RADIATION; ORGANIC-MOLECULES; METAL-CARBONYLS; BASIS-SETS
AB Ultrafast X-ray absorption near edge spectroscopy has been carried out for photo excited iron pentacarbonyl in ethanol with 2 picosecond resolution. A temporal resolution limited dissociation process was observed, followed by the formation of the mono-substituted complex Fe(CO)(4)EtOH within a few tens of picoseconds. The measurements have been carried out with a newly developed X-ray absorption instrument at station 7 ID-C of the Advanced Photon Source. The results show that single picosecond temporal resolution can be achieved at a synchrotron beam line.
C1 [Ahr, Brian; Rose-Petruck, Christoph] Brown Univ, Dept Chem, Providence, RI 02912 USA.
   [Chollet, Matthieu; Adams, Bernhard] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA.
   [Lunny, Elizabeth M.; Laperle, Christopher M.] Providence Coll, Dept Chem, Providence, RI 02918 USA.
RP Rose-Petruck, C (reprint author), Brown Univ, Dept Chem, Providence, RI 02912 USA.
EM crosepet@brown.edu
FU U.S. Department of Energy [DE-FG02-08ER15937]; National Science
   Foundation [0554548]; U.S. Department of Energy, Office of Science,
   Office of Basic Energy Sciences [DE-AC02-06CH11357]
FX C.R.P. acknowledges support from the U.S. Department of Energy under
   Grant No. DE-FG02-08ER15937. E. M. L. acknowledges support from the
   National Science Foundation under EPSCoR grant #0554548. Use of the
   Advanced Photon Source at Argonne National Laboratory was supported by
   the U.S. Department of Energy, Office of Science, Office of Basic Energy
   Sciences, under Contract No. DE-AC02-06CH11357.
NR 70
TC 20
Z9 20
U1 1
U2 25
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1463-9076
J9 PHYS CHEM CHEM PHYS
JI Phys. Chem. Chem. Phys.
PY 2011
VL 13
IS 13
BP 5590
EP 5599
DI 10.1039/c0cp01856b
PG 10
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA 735VB
UT WOS:000288447100013
PM 21234500
ER

PT J
AU Florez, E
   Gomez, T
   Rodriguez, JA
   Illas, F
AF Florez, Elizabeth
   Gomez, Tatiana
   Rodriguez, Jose A.
   Illas, Francesc
TI On the dissociation of molecular hydrogen by Au supported on transition
   metal carbides: choice of the most active support
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID LOW-TEMPERATURE OXIDATION; BLOCK-COPOLYMER MICELLES; AUGMENTED-WAVE
   METHOD; GOLD CATALYSTS; CO OXIDATION; NANOPARTICLE CATALYSTS; CHARGE
   POLARIZATION; OXYGEN-ADSORPTION; 001 SURFACE; SIZE
AB A systematic density functional study of the adsorption and dissociation of H(2) on the clean (001) surface of various transition metal carbides (TMCs; TM = Ti, Zr, V, Mo) and on Au(4) nanoclusters supported on these TMCs is presented. It is found that the H(2) dissociation on the bare clean TMCs strongly depends on the chemical nature of the support. Thus, the H(2) molecule interacts rather strongly with TiC(001) and ZrC(001) but very weakly with VC(001) and delta-MoC(001). For the supported Au4 cluster, two different types of molecular mechanisms are found. For Au(4)/TiC(001) and Au(4)/ZrC(001), H(2) dissociation leads to a H atom directly interacting with the Au4 cluster while the second H atom is transferred to the support. In contrast, for Au(4)/VC(001) and Au(4)/delta-MoC(001), both H atoms interact with the Au(4) cluster. Overall, the present study suggests that, among the systems studied, Au/ZrC is the best substrate for H(2) dissociation.
C1 [Florez, Elizabeth; Gomez, Tatiana; Illas, Francesc] Univ Barcelona, Dept Quim Fis, E-08028 Barcelona, Spain.
   [Florez, Elizabeth; Gomez, Tatiana; Illas, Francesc] Univ Barcelona, IQTCUB, E-08028 Barcelona, Spain.
   [Florez, Elizabeth] Univ Antioquia, Inst Quim, Medellin, Colombia.
   [Gomez, Tatiana] Univ Andres Bello, Dept Ciencias Quim, Fac Ecol & Recursos Nat, Santiago, Chile.
   [Rodriguez, Jose A.] Brookhaven Natl Lab, Dept Chem, Upton, NY 11973 USA.
RP Illas, F (reprint author), Univ Barcelona, Dept Quim Fis, C Marti & Franques 1, E-08028 Barcelona, Spain.
EM francesc.illas@ub.edu
RI Illas, Francesc /C-8578-2011; 
OI Illas, Francesc /0000-0003-2104-6123; Florez,
   Elizabeth/0000-0002-8301-8550
FU Spanish MICINN [FIS2008-02238]; Generalitat de Catalunya [2009SGR1041,
   XRQTC]; "Programa de sostenibilidad 2009-2010" of U de A. FI; US
   Department of Energy, Chemical Sciences Division [DE-AC02-98CH10886]
FX Financial support has been provided by Spanish MICINN grants
   FIS2008-02238 and in part by Generalitat de Catalunya (grants
   2009SGR1041 and XRQTC) and "Programa de sostenibilidad 2009-2010" of U
   de A. FI acknowledges additional support through 2009 ICREA Academia
   award for excellence in research. Computational time has been generously
   provided by the Barcelona Supercomputing Center. The research carried
   out at BNL was supported by the US Department of Energy, Chemical
   Sciences Division (contract No DE-AC02-98CH10886).
NR 54
TC 16
Z9 16
U1 4
U2 33
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1463-9076
J9 PHYS CHEM CHEM PHYS
JI Phys. Chem. Chem. Phys.
PY 2011
VL 13
IS 15
BP 6865
EP 6871
DI 10.1039/c0cp02882g
PG 7
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA 742NL
UT WOS:000288951000015
PM 21409257
ER

PT J
AU Yang, B
   Westbrook, CK
   Cool, TA
   Hansen, N
   Kohse-Hoinghaus, K
AF Yang, Bin
   Westbrook, Charles K.
   Cool, Terrill A.
   Hansen, Nils
   Kohse-Hoeinghaus, Katharina
TI Fuel-specific influences on the composition of reaction intermediates in
   premixed flames of three C5H10O2 ester isomers
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID PHOTOIONIZATION MASS-SPECTROMETRY; LOW-PRESSURE FLAMES; METHYL
   BUTANOATE; COMBUSTION CHEMISTRY; ETHYL PROPANOATE; OXIDATION; BIODIESEL;
   MODEL; DECOMPOSITION; PATHWAYS
AB Measurements of the composition of reaction intermediates in low-pressure premixed flat flames of three simple esters, the methyl butanoate (MB), methyl isobutanoate (MIB), and ethyl propanoate (EP) isomers of C5H10O2, enable further refinement and validation of a detailed chemical reaction mechanism originally developed in modeling studies of similar flames of methyl formate, methyl acetate, ethyl formate, and ethyl acetate. Photoionization mass spectrometry (PIMS), using monochromated synchrotron radiation, reveals significant differences in the compositions of key reaction intermediates between flames of the MB, MIB, and EP isomers studied under identical flame conditions. Detailed kinetic modeling describes how these differences are related to molecular structures of each of these isomers, leading to unique fuel destruction pathways. Despite the simple structures of these small esters, they contain structural functional groups expected to account for fuel-specific effects observed in the combustion of practical biodiesel fuels. The good agreement between experimental measurements and detailed reaction mechanisms applicable to these simple esters demonstrates that major features of each flame can be predicted with reasonable accuracy by building a hierarchical reaction mechanism based on three factors: (1) unimolecular decomposition of the fuel, especially by complex bond fission; (2) H-atom abstraction reactions followed by beta-scission of the resulting radicals, leading to nearly all of the intermediate species observed in each flame; (3) the rates of H-atom abstraction reactions for each alkoxy or alkyl group (i.e., methoxy, ethoxy, methyl, ethyl, propyl) are effectively the same as in other ester fuels with the same structural groups.
C1 [Westbrook, Charles K.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA.
   [Yang, Bin; Cool, Terrill A.] Cornell Univ, Sch Appl & Engn Phys, Ithaca, NY 14853 USA.
   [Hansen, Nils] Sandia Natl Labs, Combust Res Facil, Livermore, CA 94551 USA.
   [Kohse-Hoeinghaus, Katharina] Univ Bielefeld, Dept Chem, D-33615 Bielefeld, Germany.
RP Westbrook, CK (reprint author), Lawrence Livermore Natl Lab, Livermore, CA 94550 USA.
EM westbrook1@llnl.gov; tac13@cornell.edu
RI Yang, Bin/A-7158-2008; Kohse-Hoinghaus, Katharina/A-3867-2012; Hansen,
   Nils/G-3572-2012
OI Yang, Bin/0000-0001-7333-0017; 
FU Office of Basic Energy Sciences (BES), U.S. Department of Energy (USDOE)
   at the Lawrence Livermore National Laboratory (CKW) [DE-AC52-07NA27344];
   Office of Basic Energy Sciences (BES), U.S. Department of Energy (USDOE)
   at Cornell University (TAC) [DE-FG02-01ER1518]; Deutsche
   Forschungsgemeinschaft [KO 1363/18-3]; Sandia Corporation for NNSA
   [DE-AC04-94-AL85000]; USDOE, Office of Basic Energy Sciences under the
   Energy Frontier Research Center for Combustion Science [DE-SC0001198];
   Office of Science, BES/USDOE [DE-AC02-05CH11231]
FX We thank Paul Fugazzi and Sarah Ferrell for expert technical assistance
   and Dr Juan Wang, Dr Tina Kasper, Dr Patrick Osswald, and Mr Wenjun Li
   for experimental assistance. This work is supported by the Office of
   Basic Energy Sciences (BES), U.S. Department of Energy (USDOE), under
   contract DE-AC52-07NA27344 at the Lawrence Livermore National Laboratory
   (CKW), under grant DE-FG02-01ER1518 at Cornell University (TAC), by the
   Deutsche Forschungsgemeinschaft under KO 1363/18-3 (KKH) and by the
   Sandia Corporation for NNSA under contract DE-AC04-94-AL85000. BY and NH
   are also supported by the USDOE, Office of Basic Energy Sciences under
   the Energy Frontier Research Center for Combustion Science (Grant No.
   DE-SC0001198). The Advanced Light Source is supported by the Director,
   Office of Science, BES/USDOE under Contract No. DE-AC02-05CH11231.
NR 37
TC 27
Z9 27
U1 5
U2 50
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1463-9076
J9 PHYS CHEM CHEM PHYS
JI Phys. Chem. Chem. Phys.
PY 2011
VL 13
IS 15
BP 6901
EP 6913
DI 10.1039/c0cp02065f
PG 13
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA 742NL
UT WOS:000288951000053
PM 21409253
ER

PT J
AU Laskin, J
   Yang, ZB
   Woods, AS
AF Laskin, Julia
   Yang, Zhibo
   Woods, Amina S.
TI Competition between covalent and noncovalent bond cleavages in
   dissociation of phosphopeptide-amine complexes
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID SURFACE-INDUCED DISSOCIATION; NEGATIVE-ION FRAGMENTATIONS; RESONANCE
   MASS-SPECTROMETRY; PROTEIN-LIGAND COMPLEXES; CLUSTER-PHASE REACTIONS;
   GAS-PHASE; PEPTIDE IONS; VANCOMYCIN ANTIBIOTICS; DEPROTONATED PEPTIDES;
   AMAZING STABILITY
AB Interactions between quaternary amino or guanidino groups with anions are ubiquitous in nature and have been extensively studied phenomenologically. However, little is known about the binding energies in non-covalent complexes containing these functional groups. Here, we present a first study focused on quantifying such interactions using complexes of phosphorylated A(3)pXA(3)-NH2 (X = S, T, Y) peptides with decamethonium (DCM) or diaguanidinodecane (DGD) ligands as model systems. Time-and collision energy-resolved surface-induced dissociation (SID) of the singly charged complexes was examined using a specially configured Fourier transform ion cyclotron resonance mass spectrometer (FTICR-MS). Dissociation thresholds and activation energies were obtained from RRKM modeling of the experimental data that has been described and carefully characterized in our previous studies. For systems examined in this study, covalent bond cleavages resulting in phosphate abstraction by the cationic ligand are characterized by low dissociation thresholds and relatively tight transition states. In contrast, high dissociation barriers and large positive activation entropies were obtained for cleavages of non-covalent bonds. Dissociation parameters obtained from the modeling of the experimental data are in excellent agreement with the results of density functional theory (DFT) calculations. Comparison between the experimental data and theoretical calculations indicate that phosphate abstraction by the ligand is rather localized and mainly affected by the identity of the phosphorylated side chain. The hydrogen bonding in the peptide and ligand properties play a minor role in determining the energetics and dynamics of the phosphate abstraction channel.
C1 [Laskin, Julia; Yang, Zhibo] Pacific NW Natl Lab, Chem & Mat Sci Div, Richland, WA 99352 USA.
   [Woods, Amina S.] NIDA IRP, Struct Biol Unit, Cellular Neurobiol Branch, NIH, Baltimore, MD 21224 USA.
RP Laskin, J (reprint author), Pacific NW Natl Lab, Chem & Mat Sci Div, POB 999,K8-88, Richland, WA 99352 USA.
EM Julia.Laskin@pnl.gov
RI Laskin, Julia/H-9974-2012
OI Laskin, Julia/0000-0002-4533-9644
FU W. R. Wiley Environmental Molecular Sciences Laboratory (EMSL); Division
   of Chemical Sciences, Geosciences, and Biosciences, Office of Basic
   Energy Sciences of the U. S. Department of Energy (DOE); National
   Institute on Drug Abuse, NIH; DOE's Office of Biological and
   Environmental Research; U. S. Department of Energy [DE-AC05-76RL01830]
FX This study was partially supported by the W. R. Wiley Environmental
   Molecular Sciences Laboratory (EMSL) user program, by a grant from the
   Division of Chemical Sciences, Geosciences, and Biosciences, Office of
   Basic Energy Sciences of the U. S. Department of Energy (DOE), and by
   the Intramural Research Program of the National Institute on Drug Abuse,
   NIH. The research described in this manuscript was performed using EMSL,
   a national scientific user facility sponsored by the DOE's Office of
   Biological and Environmental Research and located at Pacific Northwest
   National Laboratory (PNNL). PNNL is operated by Battelle for the U. S.
   Department of Energy under contract DE-AC05-76RL01830.
NR 57
TC 7
Z9 7
U1 0
U2 16
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1463-9076
EI 1463-9084
J9 PHYS CHEM CHEM PHYS
JI Phys. Chem. Chem. Phys.
PY 2011
VL 13
IS 15
BP 6936
EP 6946
DI 10.1039/c1cp00029b
PG 11
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA 742NL
UT WOS:000288951000020
PM 21387029
ER

PT J
AU Ji, LW
   Tan, ZK
   Kuykendall, TR
   Aloni, S
   Xun, SD
   Lin, E
   Battaglia, V
   Zhang, YG
AF Ji, Liwen
   Tan, Zhongkui
   Kuykendall, Tevye R.
   Aloni, Shaul
   Xun, Shidi
   Lin, Eric
   Battaglia, Vincent
   Zhang, Yuegang
TI Fe3O4 nanoparticle-integrated graphene sheets for high-performance half
   and full lithium ion cells
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID NANOSTRUCTURED ELECTRODE MATERIALS; ANODE MATERIAL; REVERSIBLE CAPACITY;
   ENERGY-STORAGE; GRAPHITE OXIDE; BATTERIES; COMPOSITE; INSERTION; HYBRID;
   NANOMATERIALS
AB We synthesized Fe3O4 nanoparticle/reduced graphene oxide (RGO-Fe3O4) nanocomposites and evaluated their performance as anodes in both half and full coin cells. The nanocomposites were synthesized through a chemical co-precipitation of Fe2+ and Fe3+ in the presence of graphene oxides within an alkaline solution and a subsequent high-temperature reduction reaction in argon (Ar) environment. The morphology and microstructures of the fabricated RGO-Fe3O4 nanocomposites were characterized using various techniques. The results indicated that the Fe3O4 nanoparticles had relatively homogeneous dispersions on the RGO sheet surfaces. These as-synthesized RGO-Fe3O4 nanocomposites were used as anodes for both half and full lithium-ion cells. Electrochemical measurement results exhibit a high reversible capacity which is about two and a half times higher than that of graphite-based anodes at a 0.05C rate, and an enhanced reversible capacity of about 200 mAh g(-1) even at a high charge/discharge rate of 10C (9260 mA g(-1)) in half cells. Most important of all, these fabricated novel nanostructures also show exceptional capacity retention with the assembled RGO-Fe3O4/LiNi1/3Mn1/3Co1/3O2 full cell at different C rates. This outstanding electrochemical behavior can be attributed to the unique microstructure, morphology, texture, surface properties of the nanocomposites, and combinative effects from the different chemical composition in the nanocomposites.
C1 [Ji, Liwen; Tan, Zhongkui; Kuykendall, Tevye R.; Aloni, Shaul; Lin, Eric; Zhang, Yuegang] Univ Calif Berkeley, Lawrence Berkeley Lab, Mol Foundry, Berkeley, CA 94720 USA.
   [Xun, Shidi; Battaglia, Vincent] Univ Calif Berkeley, Lawrence Berkeley Lab, Adv Energy Technol Dept, Berkeley, CA 94720 USA.
RP Zhang, YG (reprint author), Univ Calif Berkeley, Lawrence Berkeley Lab, Mol Foundry, 1 Cyclotron Rd, Berkeley, CA 94720 USA.
EM yzhang5@lbl.gov
RI xun, shidi/D-5679-2012; Zhang, Y/E-6600-2011
OI Zhang, Y/0000-0003-0344-8399
FU Office of Science, Office of Basic Energy Sciences, of the U.S.
   Department of Energy [DE-AC02-05CH11231]
FX This work was supported by the Office of Science, Office of Basic Energy
   Sciences, of the U.S. Department of Energy under contract No.
   DE-AC02-05CH11231. The authors would like to thank Delia Milliron, Tracy
   Mattox and Alyssa Brand at the inorganic facility in the Molecular
   Foundry for their help in the experiments and we also acknowledge the
   helpful discussion with Jin Chong in Advanced Energy Technology
   Department at Lawrence Berkeley National Laboratory.
NR 58
TC 174
Z9 175
U1 12
U2 187
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1463-9076
EI 1463-9084
J9 PHYS CHEM CHEM PHYS
JI Phys. Chem. Chem. Phys.
PY 2011
VL 13
IS 15
BP 7170
EP 7177
DI 10.1039/c1cp20455f
PG 8
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA 742NL
UT WOS:000288951000046
PM 21399829
ER

PT J
AU Zhou, YG
   Yang, P
   Wang, ZG
   Zu, XT
   Xiao, HY
   Sun, X
   Khaleel, MA
   Gao, F
AF Zhou, Y. G.
   Yang, P.
   Wang, Z. G.
   Zu, X. T.
   Xiao, H. Y.
   Sun, X.
   Khaleel, M. A.
   Gao, F.
TI Electronic and magnetic properties of substituted BN sheets: A density
   functional theory study
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID GRAPHENE
AB Using density functional calculations, we investigate the geometries, electronic structures and magnetic properties of hexagonal BN sheets with 3d transition metal (TM) and nonmetal atoms embedded in three types of vacancies: V(B), V(N), and V(B+N). We show that some embedded configurations, except TM atoms in V(N) vacancy, are stable in BN sheets and yield interesting phenomena. For instance, the band gaps and magnetic moments of BN sheets can be tuned depending on the embedded dopant species and vacancy type. In particular, embedment such as Cr in V(B+N), Co in V(B), and Ni in V(B) leads to half-metallic BN sheets interesting for spin filter applications. From the investigation of Mn-chain (C(Mn)) embedments, a regular 1D structure can be formed in BN sheets as an electron waveguide, a metal nanometre wire with a single atom thickness.
C1 [Zhou, Y. G.; Wang, Z. G.; Zu, X. T.; Xiao, H. Y.] Univ Elect Sci & Technol China, Dept Appl Phys, Chengdu 610054, Peoples R China.
   [Zhou, Y. G.; Yang, P.; Sun, X.; Khaleel, M. A.; Gao, F.] Pacific NW Natl Lab, Richland, WA 99352 USA.
RP Zu, XT (reprint author), Univ Elect Sci & Technol China, Dept Appl Phys, Chengdu 610054, Peoples R China.
EM xtzu@uestc.edu.cn; fei.gao@pnl.gov
RI Xiao, Haiyan/A-1450-2012; Gao, Fei/H-3045-2012; Yang, Ping/E-5355-2011;
   Wang, Zhiguo/B-7132-2009; 
OI khaleel, mohammad/0000-0001-7048-0749; Yang, Ping/0000-0003-4726-2860
FU Division of Materials Sciences and Engineering, Office of Basic Energy
   Sciences, US Department of Energy [DE-AC05-76RL01830]; Royal Academy of
   Engineering; Young Scientist Foundation of Sichuan [09ZQ026-029]
FX This study was financially supported from the Division of Materials
   Sciences and Engineering, Office of Basic Energy Sciences, US Department
   of Energy under Contract DE-AC05-76RL01830. X. T. Zu was supported by
   the Royal Academy of Engineering-Research Exchanges with China and India
   Awards. Z. G. Wang was financially supported by the Young Scientist
   Foundation of Sichuan (09ZQ026-029). A portion of this research was
   performed using the Environmental Molecular Sciences Laboratory, a
   national scientific user facility sponsored by the U.S. Department of
   Energy's Office of Biological and Environmental Research, located at
   Pacific Northwest National Laboratory and operated for DOE by Battelle.
NR 21
TC 29
Z9 29
U1 3
U2 38
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1463-9076
J9 PHYS CHEM CHEM PHYS
JI Phys. Chem. Chem. Phys.
PY 2011
VL 13
IS 16
BP 7378
EP 7383
DI 10.1039/c0cp02001j
PG 6
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA 745XB
UT WOS:000289203800015
PM 21423980
ER

PT J
AU Mysak, ER
   Smith, JD
   Ashby, PD
   Newberg, JT
   Wilson, KR
   Bluhm, H
AF Mysak, E. R.
   Smith, J. D.
   Ashby, P. D.
   Newberg, J. T.
   Wilson, K. R.
   Bluhm, H.
TI Competitive reaction pathways for functionalization and volatilization
   in the heterogeneous oxidation of coronene thin films by hydroxyl
   radicals and ozone
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID POLYCYCLIC AROMATIC-HYDROCARBONS; VOLATILE ORGANIC-COMPOUNDS; GAS-PHASE
   REACTIONS; ATMOSPHERIC IMPLICATIONS; INITIATED OXIDATION; POLY(ACRYLIC
   ACID); PRODUCTS; SURFACE; PARTICLES; KINETICS
AB X-Ray photoelectron spectroscopy (XPS) is used to monitor the heterogeneous reaction of hydroxyl radicals (OH) and ozone with thin films (similar to 5 angstrom) of coronene. Detailed elemental and functional group analysis of the XPS spectra reveals that there is a competition between the addition of oxygenated functional groups (functionalization) and the loss of material (volatilization) to the gas phase. Measurements of the film thickness and elemental composition indicate that carbon loss is as important as the formation of new oxygenated functional groups in controlling how the oxygen-to-carbon ratio (O/C) of the coronene film evolves during the surface reaction. When the O/C ratio of the film is small (similar to 0.1) the addition of functional groups dominates changes in film thickness, while for more oxygenated films (O/C > 0.3) carbon loss is an increasingly important reaction pathway. Decomposition of the film occurs via the loss of both carbon and oxygen atoms when the O/C ratio of the film exceeds 0.5. These results imply that chemically reduced hydrocarbons, such as primary organic aerosol, age in the atmosphere by forming new oxygenated functional groups, in contrast to oxygenated secondary organic aerosol, which decompose by a heterogeneous loss of carbon and/or oxygen.
C1 [Mysak, E. R.; Smith, J. D.; Newberg, J. T.; Wilson, K. R.; Bluhm, H.] Univ Calif Berkeley, Lawrence Berkeley Lab, Div Chem Sci, Berkeley, CA 94720 USA.
   [Ashby, P. D.] Univ Calif Berkeley, Lawrence Berkeley Lab, Div Mat Sci, Berkeley, CA 94720 USA.
RP Wilson, KR (reprint author), Univ Calif Berkeley, Lawrence Berkeley Lab, Div Chem Sci, Berkeley, CA 94720 USA.
EM krwilson@lbl.gov; hbluhm@lbl.gov
RI Newberg, John/E-8961-2010
FU Office of Energy Research, Office of Basic Energy Sciences, and Chemical
   Sciences Division of the U. S. Department of Energy [DE-AC02-05CH1123];
   Camille and Henry Dreyfus foundation
FX This work, including the experiments at the Molecular Foundry and
   Advanced Light Source, was supported by the Director, Office of Energy
   Research, Office of Basic Energy Sciences, and Chemical Sciences
   Division of the U. S. Department of Energy under contract No.
   DE-AC02-05CH11231, with additional support from the Laboratory Directed
   Research and Development Program at LBNL. J. D. S was also supported by
   the Camille and Henry Dreyfus foundation postdoctoral program in
   environmental chemistry. E. R. M. would like to gratefully acknowledge
   Stephen Leone for helpful discussions.
NR 61
TC 17
Z9 17
U1 3
U2 38
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1463-9076
J9 PHYS CHEM CHEM PHYS
JI Phys. Chem. Chem. Phys.
PY 2011
VL 13
IS 16
BP 7554
EP 7564
DI 10.1039/c0cp02323j
PG 11
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA 745XB
UT WOS:000289203800035
PM 21431142
ER

PT J
AU Furman, JD
   Melot, BC
   Teat, SJ
   Mikhailovsky, AA
   Cheetham, AK
AF Furman, Joshua D.
   Melot, Brent C.
   Teat, Simon J.
   Mikhailovsky, Alexander A.
   Cheetham, Anthony K.
TI Towards enhanced ligand-centred photoluminescence in inorganic-organic
   frameworks for solid state lighting
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID CONJUGATED OLIGOMERS; RED PHOSPHORS; COPOLYMERS; POLYMERS; SYSTEM;
   LUMINESCENCE; EXCITATION; EMISSION
AB Three novel inorganic-organic framework compounds containing the organic chromophore ligand 9-fluorenone-2,7-dicarboxylic acid (abbreviated H(2)FDC) and barium (BaFDC), cadmium (CdFDC) and manganese (MnFDC), respectively, have been synthesized and evaluated for their use as phosphor materials for solid state lighting and other applications. The results are compared with two earlier reported structures containing the same ligand with calcium (CaFDC) and strontium (SrFDC). The barium-and cadmium-containing compounds both show blue excited, yellow photoluminescence, while the manganese structure does not. The trends in luminescent efficiency for the Ba, Cd, Ca, and Sr derivatives are discussed in relation to crystallographic, optical, and low-temperature specific heat considerations.
C1 [Furman, Joshua D.; Cheetham, Anthony K.] Univ Cambridge, Dept Met & Mat, Cambridge CB2 3QZ, England.
   [Furman, Joshua D.] Univ Calif Santa Barbara, Mitsubishi Chem Ctr Adv Mat, Santa Barbara, CA 93106 USA.
   [Melot, Brent C.] Univ Calif Santa Barbara, Dept Mat, Santa Barbara, CA 93106 USA.
   [Teat, Simon J.] Univ Calif Berkeley, Lawrence Berkeley Lab, Berkeley, CA 94720 USA.
   [Mikhailovsky, Alexander A.] Univ Calif Santa Barbara, Dept Chem, Santa Barbara, CA 93106 USA.
RP Cheetham, AK (reprint author), Univ Cambridge, Dept Met & Mat, Cambridge CB2 3QZ, England.
EM akc30@cam.ac.uk
RI Furman, Joshua/F-3632-2010; Melot, Brent/B-6456-2008
OI Melot, Brent/0000-0002-7078-8206
FU Mitsubishi Chemical Center for Advanced Materials; National Science
   Foundation through MRSEC [DMR05-20415]; U.S. Department of Energy
   [DE-AC02-05CH11231]; ERC
FX We thank the Mitsubishi Chemical Center for Advanced Materials for their
   support and Naoto Kijima, Jeffery Gerbec, and Yasuo Shimomura for
   helpful discussion. Support for BM and other facilities at UCSB came
   from the National Science Foundation through MRSEC award DMR05-20415.
   SJT and the Advanced Light Source are supported by the Director, Office
   of Science, Office of Basic Energy Sciences, of the U. S. Department of
   Energy under Contract No. DE-AC02-05CH11231. AKC thanks the ERC for an
   Advanced Investigator Award.
NR 41
TC 17
Z9 17
U1 2
U2 15
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1463-9076
J9 PHYS CHEM CHEM PHYS
JI Phys. Chem. Chem. Phys.
PY 2011
VL 13
IS 17
BP 7622
EP 7629
DI 10.1039/c0cp01717e
PG 8
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA 750SB
UT WOS:000289567200003
PM 21109862
ER

PT J
AU Cao, YL
   Li, XL
   Aksay, IA
   Lemmon, J
   Nie, ZM
   Yang, ZG
   Liu, J
AF Cao, Yuliang
   Li, Xiaolin
   Aksay, Ilhan A.
   Lemmon, John
   Nie, Zimin
   Yang, Zhenguo
   Liu, Jun
TI Sandwich-type functionalized graphene sheet-sulfur nanocomposite for
   rechargeable lithium batteries
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID COMPOSITE CATHODE MATERIALS; IONIC LIQUID ELECTROLYTE; GLYCOL) DIMETHYL
   ETHER; CARBON COMPOSITES; PERFORMANCE; CELL; GRAPHITE; STORAGE; ENERGY
AB A functionalized graphene sheet-sulfur (FGSS) nanocomposite was synthesized as the cathode material for lithium-sulfur batteries. The structure has a layer of functionalized graphene sheets/stacks (FGS) and a layer of sulfur nanoparticles creating a three-dimensional sandwich-type architecture. This unique FGSS nanoscale layered composite has a high loading (70 wt%) of active material (S), a high tap density of similar to 0.92 g cm(-3), and a reversible capacity of similar to 505 mAh g(-1) (similar to 464 mAh cm(-3)) at a current density of 1680 mA g(-1) (1C). When coated with a thin layer of cation exchange Nafion film, the migration of dissolved polysulfide anions from the FGSS nanocomposite was effectively reduced, leading to a good cycling stability of 75% capacity retention over 100 cycles. This sandwich-structured composite conceptually provides a new strategy for designing electrodes in energy storage applications.
C1 [Cao, Yuliang; Li, Xiaolin; Lemmon, John; Nie, Zimin; Yang, Zhenguo; Liu, Jun] Pacific NW Natl Lab, Richland, WA 99352 USA.
   [Cao, Yuliang] Wuhan Univ, Dept Chem, Wuhan 430072, Peoples R China.
   [Aksay, Ilhan A.] Princeton Univ, Dept Chem & Biol Engn, Princeton, NJ 08544 USA.
RP Liu, J (reprint author), Pacific NW Natl Lab, Richland, WA 99352 USA.
EM Jun.Liu@pnl.gov
RI Aksay, Ilhan/B-9281-2008
FU U.S. Department of Energy (DOE), Office of Basic Energy Sciences,
   Division of Materials Sciences and Engineering [KC020105-FWP12152]; DOE
   [DE-AC05-76RL01830]
FX The authors thank Dr B. Schwenzer for helpful suggestions. This research
   is supported by the U.S. Department of Energy (DOE), Office of Basic
   Energy Sciences, Division of Materials Sciences and Engineering under
   Award KC020105-FWP12152. Pacific Northwest National Laboratory (PNNL) is
   a multiprogram national laboratory operated for DOE by Battelle under
   Contract DE-AC05-76RL01830.
NR 37
TC 233
Z9 240
U1 28
U2 321
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1463-9076
J9 PHYS CHEM CHEM PHYS
JI Phys. Chem. Chem. Phys.
PY 2011
VL 13
IS 17
BP 7660
EP 7665
DI 10.1039/c0cp02477e
PG 6
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA 750SB
UT WOS:000289567200008
PM 21448499
ER

PT J
AU Hankel, M
   Zhang, H
   Nguyen, TX
   Bhatia, SK
   Gray, SK
   Smith, SC
AF Hankel, Marlies
   Zhang, Hong
   Nguyen, Thanh X.
   Bhatia, Suresh K.
   Gray, Stephen K.
   Smith, Sean C.
TI Kinetic modelling of molecular hydrogen transport in microporous carbon
   materials
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID MONTE-CARLO SIMULATIONS; TRANSITION-STATE THEORY; LIQUID PARA-HYDROGEN;
   QUANTUM STATES; ADSORPTION; NANOTUBES; ISOTOPES; DEUTERIUM; DYNAMICS;
   DIFFUSION
AB The proposal of kinetic molecular sieving of hydrogen isotopes is explored by employing statistical rate theory methods to describe the kinetics of molecular hydrogen transport in model microporous carbon structures. A Lennard-Jones atom-atom interaction potential is utilized for the description of the interactions between H(2)/D(2) and the carbon framework, while the requisite partition functions describing the thermal flux of molecules through the transition state are calculated quantum mechanically in view of the low temperatures involved in the proposed kinetic molecular sieving application. Predicted kinetic isotope effects for initial passage from the gas phase into the first pore mouth are consistent with expectations from previous modeling studies, namely, that at sufficiently low temperatures and for sufficiently narrow pore mouths D(2) transport is dramatically favored over H(2). However, in contrast to expectations from previous modeling, the absence of any potential barrier along the minimum energy pathway from the gas phase into the first pore mouth yields a negative temperature dependence in the predicted absolute rate coefficients-implying a negative activation energy. In pursuit of the effective activation barrier, we find that the minimum potential in the cavity is significantly higher than in the pore mouth for nanotube-shaped models, throwing into question the common assumption that passage through the pore mouths should be the rate-determining step. Our results suggest a new mechanism that, depending on the size and shape of the cavity, the thermal activation barrier may lie in the cavity rather than at the pore mouth. As a consequence, design strategies for achieving quantum-mediated kinetic molecular sieving of H(2)/D(2) in a microporous membrane will need, at the very least, to take careful account of cavity shape and size in addition to pore-mouth size in order to ensure that the selective step, namely passage through the pore mouth, is also the rate determining step.
C1 [Hankel, Marlies; Zhang, Hong; Smith, Sean C.] Univ Queensland, Ctr Computat Mol Sci, Australian Inst Bioengn & Nanotechnol, Brisbane, Qld 4072, Australia.
   [Gray, Stephen K.] Argonne Natl Lab, Ctr Nanoscale Mat, Argonne, IL 60439 USA.
   [Nguyen, Thanh X.; Bhatia, Suresh K.] Univ Queensland, Sch Chem Engn, Brisbane, Qld 4072, Australia.
RP Smith, SC (reprint author), Univ Queensland, Ctr Computat Mol Sci, Australian Inst Bioengn & Nanotechnol, Brisbane, Qld 4072, Australia.
EM s.smith@uq.edu.au
RI Hankel, Marlies/C-6262-2009; Smith, Sean/H-5003-2015; Bhatia,
   Suresh/P-6196-2016
OI Hankel, Marlies/0000-0002-8297-7231; Smith, Sean/0000-0002-5679-8205;
   Bhatia, Suresh/0000-0001-9716-0112
FU Australian Research Council [LE0882357]; U.S. Department of Energy,
   Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357];
   ARC [DP0877925]
FX Computational resources used in this work were provided by the
   University of Queensland (Centre for Computational Molecular Science)
   and the Australian Research Council (LIEF grant LE0882357: A
   Computational Facility for Multiscale Modelling in Computational Bio and
   Nanotechnology). Use of the Center for Nanoscale Materials was supported
   by the U.S. Department of Energy, Office of Science, Office of Basic
   Energy Sciences, under Contract No. DE-AC02-06CH11357. This work was
   supported by the ARC Discovery grant DP0877925. The authors would like
   to thank Dr Chenghua Sun and Ms Yan Jiao for constructing the pore mouth
   model structures.
NR 27
TC 14
Z9 14
U1 4
U2 33
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1463-9076
J9 PHYS CHEM CHEM PHYS
JI Phys. Chem. Chem. Phys.
PY 2011
VL 13
IS 17
BP 7834
EP 7844
DI 10.1039/c0cp02235g
PG 11
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA 750SB
UT WOS:000289567200026
PM 21442120
ER

PT J
AU Boily, JF
   Rosso, KM
AF Boily, Jean-Francois
   Rosso, Kevin M.
TI Crystallographic controls on uranyl binding at the quartz/water
   interface
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID MOLECULAR-DYNAMICS SIMULATIONS; INDUCED FLUORESCENCE SPECTROSCOPY;
   VADOSE ZONE SEDIMENTS; PARTICLE MESH EWALD; ALPHA-QUARTZ; FREE-ENERGY;
   ADSORPTION EQUILIBRIA; WATER INTERFACES; AQUEOUS-SOLUTION; FORCE-FIELD
AB Molecular dynamics methods were used to simulate UO(2)(OH)(2)(0) binding to pairs of oxo sites (O(S)) on three low-index planes of alpha-SiO(2) in contact with water. Differences in binding site distributions on the (001), (010) and (101) planes produced distinct sets of stable U inner-sphere species. Steric constraints prevented bidentate coordination to the (001) surface, resulting in a mononuclear monodentate complex, [UO(2)(OH)(2)(H(2)O)(n)O(S)] (90% for n = 1 and 10% for n = 2 over 5 ns production runs). Binuclear bidentate coordination, [UO(2)(OH)(2)(H(2)O)(n)(OS)(2)], was however favored on the (010) (99% for n = 0 and 1% for n = 1) and the (101) (72% for n = 0 and 28% for n = 1) planes. These results underscore a predominant four-coordinated equatorial shell for U when complexed to the quartz/water interface. Potential of mean force calculations uncovered a diversity of metastable outer-and inner-sphere complexes at local energy minima up to similar to 0.4 nm from the surface. These calculations point to important differences in both energetic requirements and mechanisms for the approach of UO(2)(OH)(2)(0) to different quartz surfaces. Binding strengths are affected by binding site distribution, steric freedom, U hydration and OH orientation, and increase in the order (001) (3.7 kJ mol(-1)) < (101) (5.6 kJ mol(-1)) < (010) (6.5 kJ mol(-1)). A general binding mechanism involves (1) formation of monodentate outer-sphere complexes, (2) removal of oxo-bound waters, (3) formation of one (monodentate), then two (bidentate) direct U-O(S) bonds (inner-sphere), and (4) expulsion of excessive waters from the equatorial shell of U.
C1 [Boily, Jean-Francois] Umea Univ, Dept Chem, SE-90187 Umea, Sweden.
   [Rosso, Kevin M.] Pacific NW Natl Lab, Chem & Mat Sci Div, Richland, WA 99352 USA.
RP Boily, JF (reprint author), Umea Univ, Dept Chem, SE-90187 Umea, Sweden.
EM jean-francois.boily@chem.umu.se
FU Swedish Research Council [2009-34104-69231-39]; Wallenberg Foundation;
   Kempe Foundation; U.S. Department of Energy
FX Roberto Lins and Sebastien Kerisit are thanked for insightful
   discussions. Support was provided by the Swedish Research Council
   (2009-34104-69231-39), the Wallenberg Foundation, the Kempe Foundation,
   and the U.S. Department of Energy's Subsurface Biogeochemical Research
   Science Focus Area Program at Pacific Northwest National Laboratory. All
   calculations were carried out on the Akka cluster of the High
   Performance Computing Center North, HPC2N (Umea University).
NR 52
TC 11
Z9 11
U1 2
U2 18
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1463-9076
J9 PHYS CHEM CHEM PHYS
JI Phys. Chem. Chem. Phys.
PY 2011
VL 13
IS 17
BP 7845
EP 7851
DI 10.1039/c0cp01406k
PG 7
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA 750SB
UT WOS:000289567200027
PM 21442093
ER

PT J
AU Negru, B
   Just, GMP
   Park, D
   Neumark, DM
AF Negru, Bogdan
   Just, Gabriel M. P.
   Park, Dayoung
   Neumark, Daniel M.
TI Photodissociation dynamics of the tert-butyl radical via photofragment
   translational spectroscopy at 248 nm
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID PHOTOELECTRON-SPECTROSCOPY; INFRARED-SPECTRA; KINETICS; THERMOCHEMISTRY;
   T-C4H9; ETHYL; DECOMPOSITION; COMBUSTION; ISOBUTANE; RESONANCE
AB The photodissociation dynamics of the tert-butyl radical (t-C(4)H(9)) were investigated using photofragment translational spectroscopy. The tert-butyl radical was produced from flash pyrolysis of azo-tert-butane and dissociated at 248 nm. Two distinct channels of approximately equal importance were identified: dissociation to H + 2-methylpropene, and CH(3) + dimethylcarbene. Neither the translational energy distributions that describe these two channels nor the product branching ratio are consistent with statistical dissociation on the ground state, and instead favor a mechanism taking place on excited state surfaces.
C1 [Negru, Bogdan; Just, Gabriel M. P.; Park, Dayoung; Neumark, Daniel M.] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.
   [Negru, Bogdan; Just, Gabriel M. P.; Park, Dayoung; Neumark, Daniel M.] Univ Calif Berkeley, Lawrence Berkeley Lab, Div Chem Sci, Berkeley, CA 94720 USA.
RP Neumark, DM (reprint author), Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.
EM dneumark@berkeley.edu
RI Neumark, Daniel/B-9551-2009
OI Neumark, Daniel/0000-0002-3762-9473
FU Office of Basic Energy Sciences, Chemical Science Division of the U.S.
   Department of Energy [DE-AC02-05CH11231]
FX This work was supported by the Director, Office of Basic Energy
   Sciences, Chemical Science Division of the U.S. Department of Energy
   Under Contract No. DE-AC02-05CH11231.
NR 41
TC 9
Z9 9
U1 1
U2 4
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1463-9076
J9 PHYS CHEM CHEM PHYS
JI Phys. Chem. Chem. Phys.
PY 2011
VL 13
IS 18
BP 8180
EP 8185
DI 10.1039/c0cp02461a
PG 6
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA 755RO
UT WOS:000289954300013
PM 21290078
ER

PT J
AU Liu, CL
   Smith, JD
   Che, DL
   Ahmed, M
   Leone, SR
   Wilson, KR
AF Liu, Chen-Lin
   Smith, Jared D.
   Che, Dung L.
   Ahmed, Musahid
   Leone, Stephen R.
   Wilson, Kevin R.
TI The direct observation of secondary radical chain chemistry in the
   heterogeneous reaction of chlorine atoms with submicron squalane
   droplets
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID ORGANIC PEROXY-RADICALS; GAS-PHASE REACTIONS; DIFFUSION-COEFFICIENTS;
   RATE CONSTANTS; MOLECULAR CHLORINE; HYDROXYL RADICALS; PARTICLES;
   OXIDATION; KINETICS; AEROSOLS
AB The reaction of Cl atoms, in the presence of Cl(2) and O(2), with sub-micron squalane particles is used as a model system to explore how surface hydrogen abstraction reactions initiate chain reactions that rapidly transform the chemical composition of an organic particle. The heterogeneous reaction is measured in a photochemical flow tube reactor in which chlorine atoms are produced by the photolysis of Cl(2) at 365 nm. By monitoring the heterogeneous reaction, using a vacuum ultraviolet photoionization aerosol mass spectrometer, the effective reactive uptake coefficient and the distributions of both oxygenated and chlorinated reaction products are measured and found to depend sensitively upon O(2), Cl(2), and Cl concentrations in the flow reactor. In the absence of O(2), the effective reactive uptake coefficient monotonically increases with Cl(2) concentration to a value of similar to 3, clearly indicating the presence of secondary chain chemistry occurring in the condensed phase. The effective uptake coefficient decreases with increasing O(2) approaching a diffusion corrected value of 0.65 +/- 0.07, when 20% of the total nitrogen flow rate in the reactor is replaced with O(2). Using a kinetic model it is found that the amount of secondary chemistry and the product distributions in the aerosol phase are controlled by the competitive reaction rates of O(2) and Cl(2) with alkyl radicals. The role that a heterogeneous pathway might play in the reaction of alkyl radicals with O(2) and Cl(2) is investigated within a reasonable range of reaction parameters. These results show, more generally, that for heterogeneous reactions involving secondary chain chemistry, time and radical concentration are not interchangeable kinetic quantities, but rather the observed reaction rate and product formation chemistry depends sensitively upon the concentrations and time evolution of radical initiators and those species that propagate or terminate free radical chain reactions.
C1 [Liu, Chen-Lin; Smith, Jared D.; Che, Dung L.; Ahmed, Musahid; Leone, Stephen R.; Wilson, Kevin R.] Univ Calif Berkeley, Lawrence Berkeley Lab, Div Chem Sci, Berkeley, CA 94720 USA.
   [Liu, Chen-Lin; Che, Dung L.; Leone, Stephen R.] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.
   [Leone, Stephen R.] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA.
RP Wilson, KR (reprint author), Univ Calif Berkeley, Lawrence Berkeley Lab, Div Chem Sci, Berkeley, CA 94720 USA.
EM krwilson@lbl.gov
RI Ahmed, Musahid/A-8733-2009
FU Office of Energy Research, Office of Basic Energy Sciences, Chemical
   Sciences Division of the U.S. Department of Energy [DE-AC02-05CH11231];
   National Science Council, Taiwan [NSC97-2917-I-564-142]; Camille and
   Henry Dreyfus foundation; National Aeronautics and Space Administration
   [NASA-NNG06GGF26G]
FX This work was supported by the Director, Office of Energy Research,
   Office of Basic Energy Sciences, Chemical Sciences Division of the U.S.
   Department of Energy under Contract No. DE-AC02-05CH11231. C.L.L. is
   partly supported by the National Science Council, Taiwan under Contract
   NO. NSC97-2917-I-564-142. J.D.S. was partially supported by the Camille
   and Henry Dreyfus foundation postdoctoral program in environmental
   chemistry during this work. D.L.C. is grateful to the National
   Aeronautics and Space Administration for support on Grant
   NASA-NNG06GGF26G.
NR 44
TC 23
Z9 23
U1 1
U2 35
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1463-9076
J9 PHYS CHEM CHEM PHYS
JI Phys. Chem. Chem. Phys.
PY 2011
VL 13
IS 19
BP 8993
EP 9007
DI 10.1039/c1cp20236g
PG 15
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA 755RV
UT WOS:000289955000043
PM 21455529
ER

PT J
AU Azar, J
   Kurlancheek, W
   Head-Gordon, M
AF Azar, Julian
   Kurlancheek, Westin
   Head-Gordon, Martin
TI Characterization of electronically excited states in anionic
   acetonitrile clusters
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID HYDRATED-ELECTRON; PHOTOELECTRON-SPECTROSCOPY; LIQUID ACETONITRILE;
   EXCESS ELECTRON; WATER; MOTION; SOLVATION; ENERGIES; SPACE
AB We have identified and examined the excited state of the cluster-solvated, valence-bound acetonitrile anion dimer, consistent with recent experimental findings, determining that the cluster excited state is of predominantly single-excitation character. Potential energy surface scans in coordinates specific to a "dissociative" normal mode common between the excited and ground states of the valence anion as well as the ground-state neutral dimer species shed light on the proposed vibrational autodetachment mechanism, with calculated excited-state lifetime consistent with experiment.
C1 [Azar, Julian; Kurlancheek, Westin; Head-Gordon, Martin] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.
   [Azar, Julian; Kurlancheek, Westin; Head-Gordon, Martin] Univ Calif Berkeley, Lawrence Berkeley Lab, Div Chem Sci, Berkeley, CA 94720 USA.
RP Azar, J (reprint author), Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.
EM julianazar2323@berkeley.edu; wkurlancheek@berkeley.edu;
   mhg@cchem.berkeley.edu
FU Office of Science, Office of Basic Energy Sciences, of the U.S.
   Department of Energy [DE-AC02-05CH11231]
FX We thank Ryan Young for many helpful discussions, and Eric Jon Sundstrom
   for scripts. This work was by the Director, Office of Science, Office of
   Basic Energy Sciences, of the U.S. Department of Energy under Contract
   No. DE-AC02-05CH11231.
NR 32
TC 2
Z9 2
U1 1
U2 7
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1463-9076
J9 PHYS CHEM CHEM PHYS
JI Phys. Chem. Chem. Phys.
PY 2011
VL 13
IS 20
BP 9147
EP 9154
DI 10.1039/c1cp20089e
PG 8
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA 759FA
UT WOS:000290224900010
PM 21465037
ER

PT J
AU Mladek, A
   Sponer, J
   Sumpter, BG
   Fuentes-Cabrera, M
   Sponer, JE
AF Mladek, Arnost
   Sponer, Jiri
   Sumpter, Bobby G.
   Fuentes-Cabrera, Miguel
   Sponer, Judit E.
TI Theoretical modeling on the kinetics of the arsenate-ester hydrolysis:
   implications to the stability of As-DNA
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID NUCLEOPHILIC-SUBSTITUTION; DISSOCIATIVE MECHANISMS; PHOSPHORUS;
   APPROXIMATION; TRIESTERS; ENERGIES; EXCHANGE; DENSITY
AB Quantum chemical calculations reveal that neither steric hindrance nor less polar solvent medium is able to reduce the otherwise high hydrolysis rate of arsenate-esters. These results question the stability of As-DNA not only in aqueous but also in non-aqueous environments.
C1 [Sumpter, Bobby G.; Fuentes-Cabrera, Miguel] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA.
   [Sumpter, Bobby G.; Fuentes-Cabrera, Miguel] Oak Ridge Natl Lab, Div Math & Comp Sci, Oak Ridge, TN 37831 USA.
   [Mladek, Arnost; Sponer, Jiri; Sponer, Judit E.] Acad Sci Czech Republic, Inst Biophys, CZ-61265 Brno, Czech Republic.
RP Fuentes-Cabrera, M (reprint author), Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, POB 2008, Oak Ridge, TN 37831 USA.
EM fuentescabma@ornl.gov; judit@ncbr.chemi.muni.cz
RI Mladek, Arnost/D-9204-2012; Sponer, Jiri/D-9467-2012; Sponer,
   Judit/D-9918-2012; Sumpter, Bobby/C-9459-2013; Fuentes-Cabrera,
   Miguel/Q-2437-2015
OI Sumpter, Bobby/0000-0001-6341-0355; Fuentes-Cabrera,
   Miguel/0000-0001-7912-7079
FU Academy of Sciences of the Czech Republic [AVOZ50040507, AVOZ50040702];
   Ministry of Education of the Czech Republic [LC06030]; Grant Agency of
   the Academy of Sciences of the Czech Republic [IAA400040802]; Grant
   Agency of the Czech Republic [P208/10/2302, 203/09/1476, P208/11/1822,
   203/09/H046]; Office of Basic Energy Sciences, U.S. Department of
   Energy; Office of Science, USDOE; Office of Science of the U.S.
   Department of Energy [DEAC02-05CH11231]; National Science Foundation
FX This work was supported by the Academy of Sciences of the Czech Republic
   [grant numbers AVOZ50040507, AVOZ50040702], by the Ministry of Education
   of the Czech Republic [grant number LC06030], by the Grant Agency of the
   Academy of Sciences of the Czech Republic [grant number IAA400040802]
   and Grant Agency of the Czech Republic [grant numbers P208/10/2302,
   203/09/1476, P208/11/1822 and 203/09/H046]. A portion of this research
   was conducted at the Center for Nanophase Materials Sciences, which is
   sponsored at Oak Ridge National Laboratory by the Office of Basic Energy
   Sciences, U.S. Department of Energy, and used resources of the National
   Center for Computational Sciences, ORNL, supported by the Office of
   Science, USDOE. This research used resources of the National Energy
   Research Scientific Computing Center, which is supported by the Office
   of Science of the U.S. Department of Energy under Contract No.
   DEAC02-05CH11231. It also used an allocation of advanced computing
   resources supported by the National Science Foundation; these
   computations were performed on Kraken (a Cray XT5) at the National
   Institute for Computational Sciences (http://www.nics.tennessee.edu/).
   AM, JES and JS thank Zdenek Salvet for the maintenance of the computing
   facilities of the Brno group. The access to the MetaCentrum computing
   facilities provided under the research intent MSM6383917201 is also
   highly appreciated.
NR 22
TC 7
Z9 7
U1 1
U2 14
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1463-9076
J9 PHYS CHEM CHEM PHYS
JI Phys. Chem. Chem. Phys.
PY 2011
VL 13
IS 23
BP 10869
EP 10871
DI 10.1039/c1cp20423h
PG 3
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA 770UE
UT WOS:000291113200004
PM 21562664
ER

PT J
AU Mudiyanselage, K
   Yi, CW
   Szanyi, J
AF Mudiyanselage, Kumudu
   Yi, Cheol-Woo
   Szanyi, Janos
TI Reactions of NO2 with BaO/Pt(111) model catalysts: the effects of BaO
   film thickness and NO2 pressure on the formation of Ba(NOx)(2) species
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID SILICON DIOXIDE FILMS; STORAGE MATERIALS; VIBRATIONAL SPECTROSCOPY; NSR
   CATALYSTS; REDUCTION CATALYST; NITROGEN-DIOXIDE; SURFACE SCIENCE;
   LOW-TEMPERATURE; BARIUM OXIDE; NITRIC-OXIDE
AB The adsorption and reaction of NO2 on BaO (<1, similar to 3, and >20 monolayer equivalent (MLE))/Pt(111) model systems were studied with temperature programmed desorption (TPD), X-ray photoelectron spectroscopy (XPS), and infrared reflection absorption spectroscopy (IRAS) under ultra-high vacuum (UHV) as well as elevated pressure conditions. NO2 reacts with sub-monolayer BaO (<1 MLE) to form nitrites only, whereas the reaction of NO2 with BaO (similar to 3 MLE)/Pt(111) produces mainly nitrites and a small amount of nitrates under UHV conditions (P-NO2 approximate to 1.0 x 10(-9) Torr) at 300 K. In contrast, a thick BaO (>20 MLE) layer on Pt(111) reacts with NO2 to form nitrite-nitrate ion pairs under the same conditions. At elevated NO2 pressures (>= 1.0 x 10(-5) Torr), however, BaO layers at all these three coverages convert to amorphous barium nitrates at 300 K. Upon annealing to 500 K, these amorphous barium nitrate layers transform into crystalline phases. The thermal decomposition of the thus-formed Ba(NOx)(2) species is also influenced by the coverage of BaO on the Pt(111) substrate: at low BaO coverages, these species decompose at significantly lower temperatures in comparison with those formed on thick BaO films due to the presence of a Ba(NOx)(2)/Pt interface where the decomposition can proceed at lower temperatures. However, the thermal decomposition of the thick Ba(NO3)(2) films follows that of bulk nitrates. Results obtained from these BaO/Pt(111) model systems under UHV and elevated pressure conditions clearly demonstrate that both the BaO film thickness and the applied NO2 pressure are critical in the Ba(NOx)(2) formation and subsequent thermal decomposition processes.
C1 [Mudiyanselage, Kumudu; Szanyi, Janos] Pacific NW Natl Lab, Inst Interfacial Catalysis, Richland, WA 99352 USA.
   [Yi, Cheol-Woo] Sungshin Womens Univ, Dept Chem, Seoul 136742, South Korea.
   [Yi, Cheol-Woo] Sungshin Womens Univ, Inst Basic Sci, Seoul 136742, South Korea.
RP Szanyi, J (reprint author), Pacific NW Natl Lab, Inst Interfacial Catalysis, POB 999,MSIN K8-87, Richland, WA 99352 USA.
EM janos.szanyi@pnl.gov
RI Mudiyanselage, Kumudu/B-2277-2013; Yi, Cheol-Woo/B-3082-2010
OI Mudiyanselage, Kumudu/0000-0002-3539-632X; Yi,
   Cheol-Woo/0000-0003-4549-5433
FU U.S. Department of Energy (DOE), Office of Basic Energy Sciences,
   Division of Chemical Sciences; DOE office of Biological and
   Environmental Research; Battelle Memorial Institute [DE-AC05-76RL01830];
   Sungshin Women's University
FX We gratefully acknowledge the U.S. Department of Energy (DOE), Office of
   Basic Energy Sciences, Division of Chemical Sciences for the support of
   this work. The research described in this paper was performed at the
   Environmental Molecular Sciences Laboratory (EMSL), a national
   scientific user facility sponsored by the DOE office of Biological and
   Environmental Research and located at Pacific Northwest National
   Laboratory (PNNL). PNNL is operated for the US DOE by Battelle Memorial
   Institute under contract number DE-AC05-76RL01830. CWY also acknowledges
   the support of this work by Sungshin Women's University Research Grant
   of 2010.
NR 52
TC 3
Z9 3
U1 4
U2 17
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1463-9076
EI 1463-9084
J9 PHYS CHEM CHEM PHYS
JI Phys. Chem. Chem. Phys.
PY 2011
VL 13
IS 23
BP 11016
EP 11026
DI 10.1039/c0cp02983a
PG 11
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA 770UE
UT WOS:000291113200016
PM 21566814
ER

PT J
AU Rettew, RE
   Meyer, A
   Senanayake, SD
   Chen, TL
   Petersburg, C
   Flege, JI
   Falta, J
   Alamgir, FM
AF Rettew, Robert E.
   Meyer, Axel
   Senanayake, Sanjaya D.
   Chen, Tsung-Liang
   Petersburg, Cole
   Flege, J. Ingo
   Falta, Jens
   Alamgir, Faisal M.
TI Interactions of oxygen and ethylene with submonolayer Ag films supported
   on Ni(111)
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID RAY PHOTOELECTRON-SPECTROSCOPY; ULTRATHIN SILVER LAYERS; FIXED-BED
   REACTOR; NICKEL SURFACES; ELECTRONIC-STRUCTURE; EPOXIDATION; XPS;
   NI(100); ADSORPTION; OXIDE
AB We investigate the oxidation of, and the reaction of ethylene with, Ni(111) with and without sub-monolayer Ag adlayers as a function of temperature. The addition of Ag to Ni(111) is shown to enhance the activity towards the ethylene epoxidation reaction, and increase the temperature at which ethylene oxide is stable on the surface. We present a systematic study of the formation of chemisorbed oxygen on the Ag-Ni(111) surfaces and correlate the presence and absence of O(1-) and O(2-) surface species with the reactivity towards ethylene. By characterizing the samples with low-energy electron microscopy (LEEM) in combination with X-ray photoelectron spectroscopy (XPS), we have identified specific growth of silver on step-edge sites and successfully increased the temperature at which the produced ethylene oxide remains stable, a trait which is desirable for catalysis.
C1 [Rettew, Robert E.; Petersburg, Cole; Alamgir, Faisal M.] Georgia Inst Technol, Sch Mat Sci & Engn, Atlanta, GA 30332 USA.
   [Meyer, Axel; Flege, J. Ingo; Falta, Jens] Univ Bremen, Inst Solid State Phys, Bremen, Germany.
   [Senanayake, Sanjaya D.] Brookhaven Natl Lab, Dept Chem, Upton, NY 11973 USA.
   [Chen, Tsung-Liang] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA.
RP Alamgir, FM (reprint author), Georgia Inst Technol, Sch Mat Sci & Engn, Atlanta, GA 30332 USA.
EM faisal.alamgir@mse.gatech.edu
RI Flege, Jan Ingo/J-6354-2012; Senanayake, Sanjaya/D-4769-2009; Falta,
   Jens/F-4821-2016; 
OI Flege, Jan Ingo/0000-0002-8346-6863; Senanayake,
   Sanjaya/0000-0003-3991-4232; Falta, Jens/0000-0002-4154-822X; Alamgir,
   Faisal/0000-0002-0894-8096
FU American Chemical Society [50934-DNI10]; U.S. Department of Energy,
   Office of Science, Office of Basic Energy Sciences [DE-AC02-98CH10886]
FX The authors acknowledge support from the American Chemical Society
   Petroleum Research Fund, under contract #50934-DNI10. Use of the
   National Synchrotron Light Source, Brookhaven National Laboratory, was
   supported by the U.S. Department of Energy, Office of Science, Office of
   Basic Energy Sciences, under Contract No. DE-AC02-98CH10886.
NR 58
TC 2
Z9 2
U1 1
U2 20
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1463-9076
J9 PHYS CHEM CHEM PHYS
JI Phys. Chem. Chem. Phys.
PY 2011
VL 13
IS 23
BP 11034
EP 11044
DI 10.1039/c1cp20357f
PG 11
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA 770UE
UT WOS:000291113200018
PM 21556442
ER

PT J
AU Sun, YG
   Gray, SK
   Peng, S
AF Sun, Yugang
   Gray, Stephen K.
   Peng, Sheng
TI Surface chemistry: a non-negligible parameter in determining optical
   properties of small colloidal metal nanoparticles
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID ENHANCED RAMAN-SPECTROSCOPY; SMALL SEMICONDUCTOR CRYSTALLITES; PLASMON
   RESONANCE SPECTROSCOPY; GOLD NANOPARTICLES; SILVER NANOPARTICLES;
   SIZE-DEPENDENCE; MONODISPERSE GOLD; AQUEOUS-SOLUTION; CONTRAST AGENTS;
   CAPPING AGENTS
AB Surface chemistry can become pronounced in determining the optical properties of colloidal metal nanoparticles as the nanoparticles become so small (diameters < 20 nm) that the surface atoms, which can undergo chemical interactions with the environment, represent a significant fraction of the total number of atoms although this effect is often ignored. For instance, formation of chemical bonds between surface atoms of small metal nanoparticles and capping molecules that help stabilize the nanoparticles can reduce the density of conduction band electrons in the surface layer of metal atoms. This reduced electron density consequently influences the frequency-dependent dielectric constant of the metal atoms in the surface layer and, for sufficiently high surface to volume ratios, the overall surface plasmon resonance (SPR) absorption spectrum. The important role of surface chemistry is highlighted here by carefully analyzing the classical Mie theory and a multi-layer model is presented to produce more accurate predictions by considering the chemically reduced density of conduction band electrons in the outer shell of metal atoms in nanoparticles. Calculated absorption spectra of small Ag nanoparticles quantitatively agree with the experimental results for our monodispersed Ag nanoparticles synthesized via a well-defined chemical reduction process, revealing an exceptional size-dependence of absorption peak positions: the peaks first blue-shift followed by a turnover and a dramatic red-shift as the particle size decreases. A comprehensive understanding of the relationship between surface chemistry and optical properties is beneficial to exploit new applications of small colloidal metal nanoparticles, such as colorimetric sensing, electrochromic devices, and surface enhanced spectroscopies.
C1 [Sun, Yugang; Gray, Stephen K.; Peng, Sheng] Argonne Natl Lab, Ctr Nanoscale Mat, Argonne, IL 60439 USA.
RP Sun, YG (reprint author), Argonne Natl Lab, Ctr Nanoscale Mat, 9700 S Cass Ave, Argonne, IL 60439 USA.
EM ygsun@anl.gov
RI Peng, Sheng/E-7988-2010; Sun, Yugang /A-3683-2010
OI Sun, Yugang /0000-0001-6351-6977
FU US Department of Energy, Office of Science, Office of Basic Energy
   Sciences [DE-AC02-06CH11357]
FX Use of the Center for Nanoscale Materials at Argonne National Laboratory
   was supported by the US Department of Energy, Office of Science, Office
   of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357.
NR 133
TC 14
Z9 14
U1 0
U2 40
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1463-9076
EI 1463-9084
J9 PHYS CHEM CHEM PHYS
JI Phys. Chem. Chem. Phys.
PY 2011
VL 13
IS 25
BP 11814
EP 11826
DI 10.1039/c1cp20265k
PG 13
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA 777WX
UT WOS:000291656900002
PM 21611673
ER

PT J
AU Liu, Y
   Minofar, B
   Desyaterik, Y
   Dames, E
   Zhu, Z
   Cain, JP
   Hopkins, RJ
   Gilles, MK
   Wang, H
   Jungwirth, P
   Laskin, A
AF Liu, Y.
   Minofar, B.
   Desyaterik, Y.
   Dames, E.
   Zhu, Z.
   Cain, J. P.
   Hopkins, R. J.
   Gilles, M. K.
   Wang, H.
   Jungwirth, P.
   Laskin, A.
TI Internal structure, hygroscopic and reactive properties of mixed sodium
   methanesulfonate-sodium chloride particles
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID SEA-SALT PARTICLES; MOLECULAR-DYNAMICS SIMULATIONS; SURFACE-TENSION
   MEASUREMENTS; LIQUID-VAPOR INTERFACE; X-RAY-MICROANALYSIS; HETEROGENEOUS
   REACTION; NITRIC-ACID; GASEOUS HNO3; TROPOSPHERIC CHEMISTRY; AIR/WATER
   INTERFACE
AB Internal structures, hygroscopic properties and heterogeneous reactivity of mixed CH(3)SO(3)Na/NaCl particles were investigated using a combination of computer modeling and experimental approaches. Surfactant properties of CH(3)SO(3)(-) ions and their surface accumulation in wet, deliquesced particles were assessed using molecular dynamics (MD) simulations and surface tension measurements. Internal structures of dry CH(3)SO(3)Na/NaCl particles were investigated using scanning electron microscopy (SEM) assisted with X-ray microanalysis mapping, and time-of-flight secondary ion mass spectrometry (TOF-SIMS). The combination of these techniques shows that dry CH(3)SO(3)Na/NaCl particles are composed of a NaCl core surrounded by a CH(3)SO(3)Na shell. Hygroscopic growth, deliquescence and efflorescence phase transitions of mixed CH(3)SO(3)Na/NaCl particles were determined and compared to those of pure NaCl particles. These results indicate that particles undergo a two step deliquescence transition: first at similar to 69% relative humidity (RH) the CH(3)SO(3)Na shell takes up water, and then at similar to 75% RH the NaCl core deliquesces. Reactive uptake coefficients for the particle-HNO(3) heterogeneous reaction were determined at different CH(3)SO(3)Na/NaCl mixing ratios and RH. The net reaction probability decreased notably with increasing CH(3)SO(3)Na and at lower RH.
C1 [Liu, Y.; Desyaterik, Y.; Zhu, Z.; Laskin, A.] Pacific NW Natl Lab, William R Wiley Environm Mol Sci Lab, Richland, WA 99352 USA.
   [Minofar, B.] Univ S Bohemia, Inst Phys Biol, Nove Hrady, Czech Republic.
   [Minofar, B.] Acad Sci Czech Republic, Inst Syst Biol & Ecol, Nove Hrady, Czech Republic.
   [Dames, E.; Cain, J. P.; Wang, H.] Univ So Calif, Dept Aerosp & Mech Engn, Los Angeles, CA 90089 USA.
   [Hopkins, R. J.; Gilles, M. K.] Univ Calif Berkeley, Lawrence Berkeley Lab, Div Chem Sci, Berkeley, CA 94720 USA.
   [Jungwirth, P.] Acad Sci Czech Republic, Inst Organ Chem & Biochem, CZ-16610 Prague 6, Czech Republic.
   [Jungwirth, P.] Ctr Complex Mol Syst Sand Biomol, CZ-16610 Prague 6, Czech Republic.
RP Laskin, A (reprint author), Pacific NW Natl Lab, William R Wiley Environm Mol Sci Lab, POB 999,MSIN K8-88, Richland, WA 99352 USA.
EM Alexander.Laskin@pnl.gov
RI Wang, Hai/A-1292-2009; liu, yong/F-6736-2012; Minofar,
   Babak/I-4326-2012; Zhu, Zihua/K-7652-2012; Dames, Enoch/F-9505-2011;
   Laskin, Alexander/I-2574-2012; Jungwirth, Pavel/D-9290-2011; Minofar,
   Babak/D-7361-2016
OI Wang, Hai/0000-0001-6507-5503; Laskin, Alexander/0000-0002-7836-8417;
   Jungwirth, Pavel/0000-0002-6892-3288; 
FU Laboratory Directed Research and Development; National Aeronautics and
   Space Administration [NNG06GE89G, NNG06GI51G]; US-NSF [CHE-0431312];
   Czech Ministry of Education [LC512, LC06010, ME09062]; Academy of
   Sciences; Czech Science Foundation [AV0Z60870520]; US Department of
   Energy's (DOE) office of Biological and Environmental Research (OBER);
   DOE OBER; US Department of Energy; Battelle Memorial Institute
   [DE-AC06-76RL0 1830]; Office of Science, Office of Basic Energy
   Sciences, of DOE [DE-AC02-05CH11231]
FX The PNNL group acknowledges support from Laboratory Directed Research
   and Development funds in 2010-2011. The USC and PNNL groups acknowledge
   additional support by Tropospheric Chemistry and Radiation Sciences
   programs at the National Aeronautics and Space Administration (grant
   numbers NNG06GE89G and NNG06GI51G) at the beginning of the project in
   2007-2009. P.J. acknowledges support from the US-NSF (Grant
   CHE-0431312), the Czech Ministry of Education (grant LC512) and the
   Academy of Sciences (Praemium Academie). B. M. acknowledges support from
   the Czech Science Foundation (grants AV0Z60870520) and the Czech
   Ministry of Education (LC06010 and ME09062). The LBNL group acknowledges
   support provided by the Atmospheric Science Program of the US Department
   of Energy's (DOE) office of Biological and Environmental Research
   (OBER). The experimental part of this work was performed at the William
   R. Wiley Environmental Molecular Sciences Laboratory, a national
   scientific user facility sponsored by DOE OBER and located at Pacific
   Northwest National Laboratory (PNNL). PNNL is operated by the US
   Department of Energy by Battelle Memorial Institute under contract No.
   DE-AC06-76RL0 1830. The work at the Advanced Light Source is supported
   by the Director, Office of Science, Office of Basic Energy Sciences, of
   DOE under Contract No. DE-AC02-05CH11231
NR 66
TC 14
Z9 14
U1 4
U2 35
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1463-9076
J9 PHYS CHEM CHEM PHYS
JI Phys. Chem. Chem. Phys.
PY 2011
VL 13
IS 25
BP 11846
EP 11857
DI 10.1039/c1cp20444k
PG 12
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA 777WX
UT WOS:000291656900006
PM 21573304
ER

PT J
AU Zhang, YW
   Edmondson, PD
   Varga, T
   Moll, S
   Namavar, F
   Lan, CN
   Weber, WJ
AF Zhang, Yanwen
   Edmondson, Philip D.
   Varga, Tamas
   Moll, Sandra
   Namavar, Fereydoon
   Lan, Chune
   Weber, William J.
TI Structural modification of nanocrystalline ceria by ion beams
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID GRAIN-GROWTH; THIN-FILMS; ELECTRICAL-CONDUCTIVITY; LATTICE-DEFECTS;
   CEO2; IRRADIATION; SIMULATION; TRANSPORT; MEMBRANES; NANOPORES
AB Exceptional size-dependent electronic-ionic conductivity of nanostructured ceria can significantly alter materials properties in chemical, physical, electronic and optical applications. Using energetic ions, we have demonstrated effective modification of interface volume and grain size in nanocrystalline ceria from a few nm up to similar to 25 nm, which is the critical region for controlling size-dependent material property. The grain size increases and follows an exponential law as a function of ion fluence that increases with temperature, while the cubic phase is stable under the irradiation. The unique self-healing response of radiation damage at grain boundaries is utilized to control the grain size at the nanoscale. Structural modification by energetic ions is proposed to achieve desirable electronic-ionic conductivity.
C1 [Zhang, Yanwen; Edmondson, Philip D.; Weber, William J.] Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA.
   [Zhang, Yanwen; Lan, Chune; Weber, William J.] Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA.
   [Varga, Tamas; Moll, Sandra] Pacific NW Natl Lab, Environm Mol Sci Lab, Richland, WA 99352 USA.
   [Namavar, Fereydoon] Univ Nebraska Med Ctr, Omaha, NE 68198 USA.
RP Zhang, YW (reprint author), Oak Ridge Natl Lab, Div Mat Sci & Technol, 4500S A148,MS 6138, Oak Ridge, TN 37831 USA.
EM Zhangy1@ornl.gov
RI Edmondson, Philip/G-5371-2011; Weber, William/A-4177-2008; Edmondson,
   Philip/O-7255-2014
OI Weber, William/0000-0002-9017-7365; Edmondson,
   Philip/0000-0001-8990-0870
FU U.S. Department of Energy, Office of Science, Office of Basic Energy
   Sciences; Department of Energy's Office of Biological and Environmental
   Research at Pacific Northwest National Laboratory
FX This work was supported as part of the Materials Science of Actinides,
   an Energy Frontier Research Center funded by the U.S. Department of
   Energy, Office of Science, Office of Basic Energy Sciences. A portion of
   research was performed at the Environmental Molecular Sciences
   Laboratory (EMSL), a national scientific user facility sponsored by the
   Department of Energy's Office of Biological and Environmental Research
   and located at Pacific Northwest National Laboratory.
NR 38
TC 32
Z9 32
U1 0
U2 31
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1463-9076
J9 PHYS CHEM CHEM PHYS
JI Phys. Chem. Chem. Phys.
PY 2011
VL 13
IS 25
BP 11946
EP 11950
DI 10.1039/c1cp21335k
PG 5
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA 777WX
UT WOS:000291656900018
PM 21611659
ER

PT J
AU Maiti, A
   Rogers, RD
AF Maiti, A.
   Rogers, R. D.
TI A correlation-based predictor for pair-association in ionic liquids
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID CONSTRAINED MOLECULAR-DYNAMICS; PHYSICOCHEMICAL PROPERTIES;
   SUPERCRITICAL WATER; UNIVERSAL APPROACH; SOLVENTS; CHLORIDE; DENSITY;
   ELECTROLYTES; CONDUCTANCE; ENERGIES
AB Pair association in Ionic Liquids is an important quantity that affects many of their physical and chemical properties. However, the association constant is a complex function of the component ions as well as of the solvent environment, and no single theory can compute or predict it with quantitative accuracy. In this work we analyze infinite-dilution association data from a number of recent conductance measurements, and develop a linear model correlating the association constant with two relevant interaction energies, i.e., (1) the dielectrically screened Coulomb attraction and hydrogen bonding between ion-pairs, and (2) the ion solvation energy, which in turn takes into account solvent-specific interactions like hydrogen-bond acidity/basicity and hydrophobic/hydrophilic interactions. The results reveal the unique nature of water as a solvent in that it affects ionic association in ways qualitatively different from other common solvents.
C1 [Maiti, A.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA.
   [Rogers, R. D.] Univ Alabama, Dept Chem, Tuscaloosa, AL 35487 USA.
   [Rogers, R. D.] Univ Alabama, Ctr Green Mfg, Tuscaloosa, AL 35487 USA.
RP Maiti, A (reprint author), Lawrence Livermore Natl Lab, Livermore, CA 94550 USA.
EM amaiti@llnl.gov
RI Rogers, Robin/C-8265-2013
OI Rogers, Robin/0000-0001-9843-7494
FU U.S. Department of Energy by Lawrence Livermore National Laboratory
   [DE-AC52-07NA27344]; Air Force Office of Scientific Research
   [FA9550-10-1-0521]
FX The work at LLNL was performed under the auspices of the U.S. Department
   of Energy by Lawrence Livermore National Laboratory under Contract
   DE-AC52-07NA27344. The work at UA was supported by the Air Force Office
   of Scientific Research (Grant FA9550-10-1-0521).
NR 68
TC 9
Z9 9
U1 0
U2 20
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1463-9076
EI 1463-9084
J9 PHYS CHEM CHEM PHYS
JI Phys. Chem. Chem. Phys.
PY 2011
VL 13
IS 26
BP 12138
EP 12145
DI 10.1039/c1cp21018a
PG 8
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA 780UR
UT WOS:000291885300003
PM 21643584
ER

PT J
AU Bateman, AP
   Nizkorodov, SA
   Laskin, J
   Laskin, A
AF Bateman, Adam P.
   Nizkorodov, Sergey A.
   Laskin, Julia
   Laskin, Alexander
TI Photolytic processing of secondary organic aerosols dissolved in cloud
   droplets
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID RESOLUTION MASS-SPECTROMETRY; PHASE PHOTOCHEMICAL FORMATION;
   ELECTROSPRAY-IONIZATION; AQUEOUS-PHASE; MOLECULAR CHARACTERIZATION;
   HYDROGEN-PEROXIDE; OXIDATION-PRODUCTS; AUTHENTIC CLOUD; D-LIMONENE; FOG
   WATER
AB The effect of UV irradiation on the molecular composition of aqueous extracts of secondary organic aerosol (SOA) was investigated. SOA was prepared by the dark reaction of ozone and d-limonene at 0.05-1 ppm precursor concentrations and collected with a particle-into-liquid sampler (PILS). The PILS extracts were photolyzed by 300-400 nm radiation for up to 24 h. Water-soluble SOA constituents were analyzed using high-resolution electrospray ionization mass spectrometry (HR-ESI-MS) at different stages of photolysis for all SOA precursor concentrations. Exposure to UV radiation increased the average O/C ratio and decreased the average double bond equivalent (DBE) of the dissolved SOA compounds. Oligomeric compounds were significantly decreased by photolysis relative to the monomeric compounds. Direct pH measurements showed that acidic compounds increased in abundance upon photolysis. Methanol reactivity analysis revealed significant photodissociation of molecules containing carbonyl groups and the formation of carboxylic acids. Aldehydes, such as limononaldehyde, were almost completely removed. The removal of carbonyls was further confirmed by the UV/Vis absorption spectroscopy of the SOA extracts where the absorbance in the carbonyl n -> pi* band decreased significantly upon photolysis. The effective quantum yield (the number of carbonyls destroyed per photon absorbed) was estimated as similar to 0.03. The total concentration of peroxides did not change significantly during photolysis as quantified with an iodometric test. Although organic peroxides were photolyzed, the likely end products of photolysis were smaller peroxides, including hydrogen peroxide, resulting in a no net change in the peroxide content. Photolysis of dry limonene SOA deposited on substrates was investigated in a separate set of experiments. The observed effects on the average O/C and DBE were similar to the aqueous photolysis, but the extent of chemical change was smaller in dry SOA. Our results suggest that biogenic SOA dissolved in cloud and fog droplets will undergo significant photolytic processing on a time scale of hours to days. This type of photolytic processing may account for the discrepancy between the higher values of O/C measured in the field experiments relative to the laboratory measurements on SOA in smog chambers. In addition, the direct photolysis of oligomeric compounds may be responsible for the scarcity of their observation in the field.
C1 [Bateman, Adam P.; Nizkorodov, Sergey A.] Univ Calif Irvine, Dept Chem, Irvine, CA 92617 USA.
   [Laskin, Julia] Pacific NW Natl Lab, Chem & Mat Sci Div, Richland, WA 99352 USA.
   [Laskin, Alexander] Pacific NW Natl Lab, Environm Mol Sci Lab, Richland, WA 99352 USA.
RP Nizkorodov, SA (reprint author), Univ Calif Irvine, Dept Chem, Irvine, CA 92617 USA.
EM nizkorod@uci.edu
RI Laskin, Julia/H-9974-2012; Bateman, Adam/G-2804-2015; Laskin,
   Alexander/I-2574-2012; Nizkorodov, Sergey/I-4120-2014
OI Laskin, Julia/0000-0002-4533-9644; Bateman, Adam/0000-0003-3514-0727;
   Laskin, Alexander/0000-0002-7836-8417; Nizkorodov,
   Sergey/0000-0003-0891-0052
FU NSF [ATM-0831518, CHE-0909227]; DOE; W. R. Wiley Environmental Molecular
   Sciences Laboratory (EMSL); Office of Biological and Environmental
   Research of the US PNNL is operated for US DOE by Battelle Memorial
   Institute [DE-AC06-76RL0 1830]
FX The UCI group gratefully acknowledges support by the NSF grants
   ATM-0831518 and CHE-0909227. A. P. B acknowledges support provided by
   the DOE Global Change Education Program. The PNNL group acknowledges
   support from the intramural research and development program of the W.
   R. Wiley Environmental Molecular Sciences Laboratory (EMSL). EMSL is a
   national scientific user facility located at PNNL, and sponsored by the
   Office of Biological and Environmental Research of the US PNNL is
   operated for US DOE by Battelle Memorial Institute under Contract No.
   DE-AC06-76RL0 1830.
NR 116
TC 51
Z9 52
U1 2
U2 78
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1463-9076
J9 PHYS CHEM CHEM PHYS
JI Phys. Chem. Chem. Phys.
PY 2011
VL 13
IS 26
BP 12199
EP 12212
DI 10.1039/c1cp20526a
PG 14
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA 780UR
UT WOS:000291885300010
PM 21617794
ER

PT J
AU Guo, JC
   Baker, GA
   Hillesheim, PC
   Dai, S
   Shaw, RW
   Mahurin, SM
AF Guo, Jianchang
   Baker, Gary A.
   Hillesheim, Patrick C.
   Dai, Sheng
   Shaw, Robert W.
   Mahurin, Shannon M.
TI Fluorescence correlation spectroscopy evidence for structural
   heterogeneity in ionic liquids
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID 1-BUTYL-3-METHYLIMIDAZOLIUM HEXAFLUOROPHOSPHATE; NANOSTRUCTURAL
   ORGANIZATION; DIFFUSION; DYNAMICS; ENVIRONMENTS; SOLVATION; MIXTURES
AB In this work, we provide new experimental evidence for chain length-dependent self-aggregation in room temperature ionic liquids (RTILs) using fluorescence correlation spectroscopy (FCS). In studying a homologous series of N-alkyl-N-methyl-pyrrolidinium bis(trifluoromethylsulfonyl) imide, [C(n)MPy][Tf(2)N] RTILs of varying alkyl chain length (n = 3, 4, 6, 8, and 10), biphasic rhodamine 6G solute diffusion dynamics were observed; both the fast and slow diffusion coefficients decreased with increasing alkyl chain length, with the relative contribution from slower diffusion increasing for longer-chain [C(n)MPy][Tf(2)N]. We propose that the biphasic diffusion dynamics originate from self-aggregation of the nonpolar alkyl chains in the cationic [C(n)MPy](+).
C1 [Guo, Jianchang; Hillesheim, Patrick C.; Dai, Sheng; Shaw, Robert W.; Mahurin, Shannon M.] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA.
   [Baker, Gary A.] Univ Missouri, Dept Chem, Columbia, MO 65211 USA.
RP Shaw, RW (reprint author), Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA.
EM shawrw@ornl.gov; mahurinsm@ornl.gov
RI Baker, Gary/H-9444-2016; Dai, Sheng/K-8411-2015
OI Baker, Gary/0000-0002-3052-7730; Dai, Sheng/0000-0002-8046-3931
FU U.S. Department of Energy, Office of Science, Office of Basic Energy
   Sciences [ERKCC61]; Division of Chemical Sciences, Geosciences, and
   Biosciences, Office of Basic Energy Sciences, U.S. Department of Energy
FX Research supported by the Fluid Interface Reactions, Structures, and
   Transport (FIRST) Center, an Energy Frontier Research Center funded by
   the U.S. Department of Energy, Office of Science, Office of Basic Energy
   Sciences under Award Number ERKCC61 (J.G., S. D., R. W. S. and S. M. M.)
   and by the Division of Chemical Sciences, Geosciences, and Biosciences,
   Office of Basic Energy Sciences, U.S. Department of Energy (G.A.B. and
   P.C.H.).
NR 38
TC 38
Z9 38
U1 3
U2 27
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1463-9076
J9 PHYS CHEM CHEM PHYS
JI Phys. Chem. Chem. Phys.
PY 2011
VL 13
IS 27
BP 12395
EP 12398
DI 10.1039/c1cp20929a
PG 4
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA 785YM
UT WOS:000292269100003
PM 21660316
ER

PT J
AU Pereira, CCL
   Marsden, CJ
   Marcalo, J
   Gibson, JK
AF Pereira, Claudia C. L.
   Marsden, Colin J.
   Marcalo, Joaquim
   Gibson, John K.
TI Actinide sulfides in the gas phase: experimental and theoretical studies
   of the thermochemistry of AnS (An = Ac, Th, Pa, U, Np, Pu, Am and Cm)
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID GUIDED ION-BEAM; CORRELATED MOLECULAR CALCULATIONS; RESONANCE
   MASS-SPECTROMETRY; ROOM-TEMPERATURE KINETICS; QUASI-RELATIVISTIC DFT;
   GAUSSIAN-BASIS SETS; INFRARED-SPECTRA; TRANSITION-METAL; EXCITED-STATES;
   DISSOCIATION-ENERGIES
AB The gas-phase thermochemistry of actinide monosulfides, AnS, was investigated experimentally and theoretically. Fourier transform ion cyclotron resonance mass spectrometry was employed to study the reactivity of An(+) and AnO(+) (An = Th, Pa, U, Np, Pu, Am and Cm) with CS2 and COS, as well as the reactivity of the produced AnS(+) with oxidants (COS, CO2, CH2O and NO). From these experiments, An(+)-S bond dissociation energies could be bracketed. Density functional theory studies of the energetics of neutral and monocationic AnS (An = Ac, Th, Pa, U, Np, Pu, Am and Cm) provided values for bond dissociation energies and ionization energies; the computed energetics of neutral and monocationic AnO were also obtained for comparison. The theoretical data, together with comparisons with known An(+)-O bond dissociation energies and M+-S and M+-O dissociation energies for the early transition metals, allowed for the refining of the An(+)-S bond dissociation energy ranges obtained from experiment. Examination of the reactivity of AnS(+) with dienes, coupled to comparisons with reactivities of the AnO(+) analogues, systematic considerations and the theoretical results, allowed for the estimation of the ionization energies of the AnS; the bond dissociation energies of neutral AnS were consequently derived. Estimates for the case of AcS were also made, based on correlations of the data for the other An and the electronic energetics of neutral and ionic An. The nature of the bonding in the elementary molecular actinide chalcogenides (oxides and sulfides) is discussed, based on both the experimental data and the computed electronic structures. DFT calculations of ionization energies for the actinide atoms and the diatomic sulfides and oxides are relatively reliable, but the calculation of bond dissociation energies is not uniformly satisfactory, either with DFT or CCSD(T). A key conclusion from both the experimental and theoretical results is that the 5f electrons do not substantially participate in actinide-sulfur bonding. We emphasize that actinides form strikingly strong bonds with both oxygen and sulfur.
C1 [Marsden, Colin J.] Univ Toulouse 3, Lab Chim & Phys Quant, UMR 5626, IRSAMC, F-31062 Toulouse 9, France.
   [Pereira, Claudia C. L.; Marcalo, Joaquim] Inst Tecnol & Nucl, Unidade Ciencias Quim & Radiofarmaceut, P-2686953 Sacavem, Portugal.
   [Gibson, John K.] Univ Calif Berkeley, Lawrence Berkeley Lab, Div Chem Sci, Berkeley, CA 94720 USA.
RP Marsden, CJ (reprint author), Univ Toulouse 3, Lab Chim & Phys Quant, UMR 5626, IRSAMC, F-31062 Toulouse 9, France.
EM colin.marsden@irsamc.ups-tlse.fr; jmarcalo@itn.pt
RI Marcalo, Joaquim/J-5476-2013; PTMS, RNEM/C-1589-2014; 
OI Marcalo, Joaquim/0000-0001-7580-057X; Pereira,
   Claudia/0000-0003-3421-8676
FU Fundacao para a Ciencia e a Tecnologia (FCT); CNRS in Toulouse; Office
   of Science, Office of Basic Energy Sciences, Division of Chemical
   Sciences, Geosciences and Biosciences of the U.S. Department of Energy
   at LBNL [DE-AC02-05CH11231]
FX This work was supported by Fundacao para a Ciencia e a Tecnologia (FCT)
   under the "Ciencia 2007" Programme, by the CNRS in Toulouse and by the
   Director, Office of Science, Office of Basic Energy Sciences, Division
   of Chemical Sciences, Geosciences and Biosciences of the U.S. Department
   of Energy at LBNL, under Contract No. DE-AC02-05CH11231. The authors are
   indebted to Drs Richard G. Haire and Antonio Pires de Matos for their
   inestimable support in this project. The COS was a generous gift from Dr
   Joao M. A. Frazao from ISEL, Lisbon. CJM thanks Dr T. Saue for helpful
   discussions on the energies of actinide atomic orbitals.
NR 111
TC 15
Z9 16
U1 2
U2 50
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1463-9076
J9 PHYS CHEM CHEM PHYS
JI Phys. Chem. Chem. Phys.
PY 2011
VL 13
IS 28
BP 12940
EP 12958
DI 10.1039/c1cp20996e
PG 19
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA 801SJ
UT WOS:000293460400032
PM 21687883
ER

PT J
AU Fulvio, PF
   Lee, JS
   Mayes, RT
   Wang, XQ
   Mahurin, SM
   Dai, S
AF Fulvio, Pasquale F.
   Lee, Je Seung
   Mayes, Richard T.
   Wang, Xiqing
   Mahurin, Shannon M.
   Dai, Sheng
TI Boron and nitrogen-rich carbons from ionic liquid precursors with
   tailorable surface properties
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID ORDERED MESOPOROUS CARBONS; IONOTHERMAL SYNTHESIS; POROUS CARBON; OXYGEN
   REDUCTION; BLOCK-COPOLYMERS; ACTIVATED CARBON; MOLECULAR-SIEVES; CO2
   CAPTURE; ADSORPTION; NANOCOMPOSITE
AB A novel strategy for tailoring the adsorption and structural properties of ionic liquid derived carbons has been developed. By changing the carbonization temperature and ratios of ionic liquids (ILs) containing a cross-linkable anion, such as 1-butyl-3-methylimidazolium tricyanomethanide [BMIm][C(CN)(3)] and 1-ethyl-3-methylimidazolium tetracyanoborate [EMIm][B(CN)(4)], boron and nitrogen-rich carbons with slit-like pores and specific surface areas exceeding 500 m(2) g(-1) have been prepared. Furthermore, the nitrogen-rich carbons exhibit high adsorption capacity for CO(2) adsorption and selectivity for CO(2)/N(2) separation.
C1 [Fulvio, Pasquale F.; Lee, Je Seung; Mayes, Richard T.; Wang, Xiqing; Mahurin, Shannon M.; Dai, Sheng] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA.
   [Lee, Je Seung] Kyung Hee Univ, Dept Chem, Seoul 130701, South Korea.
RP Lee, JS (reprint author), Oak Ridge Natl Lab, Div Chem Sci, 1 Bethel Valley Rd, Oak Ridge, TN 37831 USA.
EM leejs70@khu.ac.kr; dais@ornl.gov
RI Wang, Xiqing/E-3062-2010; Fulvio, Pasquale/B-2968-2014; Dai,
   Sheng/K-8411-2015; Mayes, Richard/G-1499-2016
OI Wang, Xiqing/0000-0002-1843-008X; Fulvio, Pasquale/0000-0001-7580-727X;
   Dai, Sheng/0000-0002-8046-3931; Mayes, Richard/0000-0002-7457-3261
FU Ministry of Knowledge Economy, Republic of Korea; Division of Chemical
   Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences,
   U.S. Department of Energy [DE-AC05-00OR22725]; Oak Ridge National
   Laboratory; U.S. DOE Office of Energy Efficiency and Renewable Energy
   (EERE); U.S. Department of Energy, Office of Science, Office of Basic
   Energy Sciences [ERKCC61]
FX J.S.L. was financially supported by a grant from the Fundamental R&D
   Program for Core Technology of Materials funded by the Ministry of
   Knowledge Economy, Republic of Korea. X.W., J.S.L., and S.M.M. were
   supported by the Division of Chemical Sciences, Geosciences, and
   Biosciences, Office of Basic Energy Sciences, U.S. Department of Energy,
   under contract DE-AC05-00OR22725 with Oak Ridge National Laboratory,
   managed and operated by UT-Battelle, LLC. R.T.M. was supported by the
   U.S. DOE Office of Energy Efficiency and Renewable Energy (EERE). P.F.F.
   and S.D. were supported as part of the Fluid Interface Reactions,
   Structures and Transport (FIRST) Center, an Energy Frontier Research
   Center funded by the U.S. Department of Energy, Office of Science,
   Office of Basic Energy Sciences under Award Number ERKCC61.
NR 52
TC 46
Z9 46
U1 7
U2 74
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1463-9076
J9 PHYS CHEM CHEM PHYS
JI Phys. Chem. Chem. Phys.
PY 2011
VL 13
IS 30
BP 13486
EP 13491
DI 10.1039/c1cp20631a
PG 6
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA 795MM
UT WOS:000292978300003
PM 21566848
ER

PT J
AU Alam, TM
   Hart, D
   Rempe, SLB
AF Alam, Todd M.
   Hart, David
   Rempe, Susan L. B.
TI Computing the Li-7 NMR chemical shielding of hydrated Li+ using cluster
   calculations and time-averaged configurations from ab initio molecular
   dynamics simulations
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID NUCLEAR-MAGNETIC-RESONANCE; DENSITY-FUNCTIONAL THEORY; QUADRUPOLE
   RELAXATION; AQUEOUS-SOLUTION; 1ST PRINCIPLES; LIQUID WATER; BASIS-SET;
   LITHIUM; IONS; SHIFTS
AB Ab initio molecular dynamics (AIMD) simulations have been used to predict the time-averaged Li NMR chemical shielding for a Li+ solution. These results are compared to NMR shielding calculations on smaller Li+(H2O)(n) clusters optimized in either the gas phase or with a polarizable continuum model (PCM) solvent. The trends introduced by the PCM solvent are described and compared to the time-averaged chemical shielding observed in the AIMD simulations where large explicit water clusters hydrating the Li+ are employed. Different inner- and outer-coordination sphere contributions to the Li NMR shielding are evaluated and discussed. It is demonstrated an implicit PCM solvent is not sufficient to correctly model the Li shielding, and that explicit inner hydration sphere waters are required during the NMR calculations. It is also shown that for hydrated Li+, the time averaged chemical shielding cannot be simply described by the population-weighted average of coordination environments containing different number of waters.
C1 [Alam, Todd M.] Sandia Natl Labs, Dept Elect & Nanostruct Mat, Albuquerque, NM 87185 USA.
   [Hart, David] Sandia Natl Labs, Dept Natl Secur Applicat, Albuquerque, NM 87185 USA.
   [Rempe, Susan L. B.] Sandia Natl Labs, Biol & Mat Sci Ctr, Albuquerque, NM 87185 USA.
RP Alam, TM (reprint author), Sandia Natl Labs, Dept Elect & Nanostruct Mat, POB 5800, Albuquerque, NM 87185 USA.
EM tmalam@sandia.gov; slrempe@sandia.gov
RI Rempe, Susan/H-1979-2011
FU Sandia LDRD program
FX Sandia National Laboratories is a multi-program laboratory operated by
   Sandia Corporation, a wholly owned subsidiary of Lockheed Martin
   Company, for the U.S. Department of Energy's National Nuclear Security
   Administration. This work was funded entirely through the Sandia LDRD
   program.
NR 44
TC 16
Z9 16
U1 0
U2 7
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1463-9076
J9 PHYS CHEM CHEM PHYS
JI Phys. Chem. Chem. Phys.
PY 2011
VL 13
IS 30
BP 13629
EP 13637
DI 10.1039/c1cp20967a
PG 9
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA 795MM
UT WOS:000292978300024
PM 21701731
ER

PT J
AU Granadino-Roldan, JM
   Vukmirovic, N
   Fernandez-Gomez, M
   Wang, LW
AF Granadino-Roldan, J. M.
   Vukmirovic, Nenad
   Fernandez-Gomez, M.
   Wang, Lin-Wang
TI The role of disorder on the electronic structure of conjugated polymers.
   The case of poly-2,5-bis(phenylethynyl)-1,3,4-thiadiazole
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID DENSITY-OF-STATES; MOLECULAR-DYNAMICS; ORGANIC SEMICONDUCTORS;
   1,4-BIS(PHENYLETHYNYL)BENZENE; SYSTEMS; FILMS; UNITS
AB Insight into the electronic structure of disordered poly-2,5-bis(phenylethynyl)-1,3,4-thiadiazole in an amorphous region, in comparison to an ideal two-planar cofacial oligomer system, is pursued. The atomic structure of the amorphous polymer was obtained from classical molecular dynamics. It was subsequently used to calculate the electronic states and inter- and intrachain electronic coupling integrals using the density functional theory based charge patching method. The interchain electronic coupling integrals in the amorphous system were found to be an order of magnitude smaller than in the ordered system with similar distances between the chains. The results also suggest that the electronic structure of the whole system cannot be understood as a collection of the electronic structures of individual chains. The band gap of the whole system is significantly smaller than the band gaps of individual chains. This decrease originates from the disordered long range electrostatic potential created by the dipole moments of polymer repeat units, which should be minimized if one seeks good transport properties.
C1 [Vukmirovic, Nenad; Wang, Lin-Wang] Univ Calif Berkeley, Lawrence Berkeley Lab, Div Mat Sci, Berkeley, CA 94720 USA.
   [Granadino-Roldan, J. M.; Fernandez-Gomez, M.] Univ Jaen, Dept Phys & Analyt Chem, Jaen 23071, Spain.
   [Vukmirovic, Nenad] Univ Belgrade, Comp Sci Lab, Inst Phys Belgrade, Belgrade, Serbia.
RP Wang, LW (reprint author), Univ Calif Berkeley, Lawrence Berkeley Lab, Div Mat Sci, Berkeley, CA 94720 USA.
RI Vukmirovic, Nenad/D-9489-2011; Granadino-Roldan, Jose M./A-6557-2011
OI Vukmirovic, Nenad/0000-0002-4101-1713; Granadino-Roldan, Jose
   M./0000-0002-9527-1158
FU Consejeria de Innovacion; Ciencia y Empresa; Junta de Andalucia [PAI-FQM
   337, FQM-P06-01864]; SC/BES/DMSE of the U.S. Department of Energy
   [DE-AC02-05CH11231]; Ministry of Science and Technological Development
   of the Republic of Serbia [ON171017]; European Commission
FX JMFR and MFG gratefully acknowledge Consejeria de Innovacion, Ciencia y
   Empresa, Junta de Andalucia (PAI-FQM 337 contract and FQM-P06-01864) for
   financial support. NV and LWW were supported by the SC/BES/DMSE of the
   U.S. Department of Energy under Contract No. DE-AC02-05CH11231. The
   resources of National Energy Research Scientific Computing Center
   (NERSC) were used. In the last stages of this work, NV was supported by
   the Ministry of Science and Technological Development of the Republic of
   Serbia, under project No. ON171017 and the European Commission under EU
   FP7 projects PRACE-1IP, HP-SEE and EGI-InSPIRE.
NR 38
TC 5
Z9 5
U1 0
U2 12
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1463-9076
EI 1463-9084
J9 PHYS CHEM CHEM PHYS
JI Phys. Chem. Chem. Phys.
PY 2011
VL 13
IS 32
BP 14500
EP 14509
DI 10.1039/c1cp20329k
PG 10
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA 802MR
UT WOS:000293516200028
PM 21738941
ER

PT J
AU Kumar, N
   Payzant, EA
   Jothimurugesan, K
   Spivey, JJ
AF Kumar, Nitin
   Payzant, E. A.
   Jothimurugesan, K.
   Spivey, J. J.
TI Combined in situ XRD and in situ XANES studies on the reduction behavior
   of a rhenium promoted cobalt catalyst
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID FISCHER-TROPSCH CATALYSTS; ALUMINA-SUPPORTED COBALT; CO HYDROGENATION;
   STRUCTURAL CHARACTERIZATION; PROGRAMMED REDUCTION; ETHANOL; TEMPERATURE;
   CO/SIO2; SYNGAS; ADSORPTION
AB A 10% Co-4% Re/(2% Zr/SiO(2)) catalyst was prepared by co-impregnation using a silica support modified by 2% Zr. The catalyst was characterized by temperature programmed reduction (TPR), in situ XRD and in situ XANES analysis where it was simultaneously exposed to H(2) using a temperature programmed ramp. The results showed the two step reduction of large crystalline Co(3)O(4) with CoO as an intermediate. TPR results showed that the reduction of highly dispersed Co(3)O(4) was facilitated by reduced rhenium by a H(2)-spillover mechanism. In situ XRD results showed the presence of both, Co-hcp and Co-fcc phases in the reduced catalyst at 400 degrees C. However, the Co-hcp phase was more abundant, which is thought to be the more active phase as compared to the Co-fcc phase for CO hydrogenation. CO hydrogenation at 270 degrees C and 5 bar pressure produces no detectable change in the phases during the time of experiment. In situ XANES results showed a decrease in the metallic cobalt in the presence of H(2)/CO, which can be attributed due to oxidation of the catalyst by reaction under these conditions.
C1 [Kumar, Nitin; Spivey, J. J.] Louisiana State Univ, Dept Chem Engn, Baton Rouge, LA 70803 USA.
   [Payzant, E. A.] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA.
   [Jothimurugesan, K.] Chevron Energy Technol Co, Richmond, CA 94801 USA.
RP Spivey, JJ (reprint author), Louisiana State Univ, Dept Chem Engn, Baton Rouge, LA 70803 USA.
EM jjspivey@lsu.edu
RI Payzant, Edward/B-5449-2009
OI Payzant, Edward/0000-0002-3447-2060
FU division of Scientific User Facilities, U.S. Department of Energy;
   Chevron Energy Technology Company; Energy Frontier Research Center
FX The authors are thankful to Center for Nanophase Material Sciences,
   which is sponsored at Oak Ridge National Laboratory by the division of
   Scientific User Facilities, U.S. Department of Energy. The funding from
   Chevron Energy Technology Company and Energy Frontier Research Center is
   gratefully acknowledged. The authors acknowledge the help and support
   from Andrew Campos for in situ XANES experiments, and Viviane Schwartz
   for in situ XRD experiments.
NR 33
TC 12
Z9 12
U1 5
U2 31
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1463-9076
J9 PHYS CHEM CHEM PHYS
JI Phys. Chem. Chem. Phys.
PY 2011
VL 13
IS 32
BP 14735
EP 14741
DI 10.1039/c1cp20856j
PG 7
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA 802MR
UT WOS:000293516200054
PM 21743918
ER

PT J
AU Hou, JB
   Shao, YY
   Ellis, MW
   Moore, RB
   Yi, BL
AF Hou, Junbo
   Shao, Yuyan
   Ellis, Michael W.
   Moore, Robert B.
   Yi, Baolian
TI Graphene-based electrochemical energy conversion and storage: fuel
   cells, supercapacitors and lithium ion batteries
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID EXFOLIATED GRAPHITE OXIDE; LIQUID-PHASE EXFOLIATION; FUNCTIONALIZED
   GRAPHENE; CARBON NANOTUBES; OXYGEN REDUCTION; HIGH-QUALITY; LARGE-AREA;
   ELECTROCATALYTIC ACTIVITY; REVERSIBLE CAPACITY; EPITAXIAL GRAPHENE
AB Graphene has attracted extensive research interest due to its strictly 2-dimensional (2D) structure, which results in its unique electronic, thermal, mechanical, and chemical properties and potential technical applications. These remarkable characteristics of graphene, along with the inherent benefits of a carbon material, make it a promising candidate for application in electrochemical energy devices. This article reviews the methods of graphene preparation, introduces the unique electrochemical behavior of graphene, and summarizes the recent research and development on graphene-based fuel cells, supercapacitors and lithium ion batteries. In addition, promising areas are identified for the future development of graphene-based materials in electrochemical energy conversion and storage systems.
C1 [Hou, Junbo] Virginia Tech, Inst Crit Technol & Appl Sci, Blacksburg, VA 24061 USA.
   [Shao, Yuyan] Pacific NW Natl Lab, Richland, WA 99352 USA.
   [Ellis, Michael W.] Virginia Tech, Dept Mech Engn, Blacksburg, VA 24061 USA.
   [Moore, Robert B.] Virginia Tech, Dept Chem, Blacksburg, VA 24061 USA.
   [Yi, Baolian] Chinese Acad Sci, Dalian Inst Chem Phys, Dalian 116023, Peoples R China.
RP Hou, JB (reprint author), Virginia Tech, Inst Crit Technol & Appl Sci, Blacksburg, VA 24061 USA.
EM junbo80@vt.edu
RI Shao, Yuyan/A-9911-2008; Ellis, Michael/M-5405-2014; Moore,
   Robert/E-9619-2011
OI Shao, Yuyan/0000-0001-5735-2670; Moore, Robert/0000-0001-9057-7695
NR 145
TC 227
Z9 229
U1 15
U2 199
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1463-9076
J9 PHYS CHEM CHEM PHYS
JI Phys. Chem. Chem. Phys.
PY 2011
VL 13
IS 34
BP 15384
EP 15402
DI 10.1039/c1cp21915d
PG 19
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA 807LT
UT WOS:000293900400002
PM 21799983
ER

PT J
AU Chen, CL
   Dong, CL
   Chen, JL
   Guo, JH
   Yang, WL
   Hsu, CC
   Yeh, KW
   Huang, TW
   Mok, BH
   Chan, TS
   Lee, JF
   Chang, CL
   Rao, SM
   Wu, MK
AF Chen, C. L.
   Dong, C. L.
   Chen, J. L.
   Guo, J. -H.
   Yang, W. L.
   Hsu, C. C.
   Yeh, K. W.
   Huang, T. W.
   Mok, B. H.
   Chan, T. S.
   Lee, J. F.
   Chang, C. L.
   Rao, S. M.
   Wu, M. K.
TI X-Ray spectra and electronic correlations of FeSe1-xTex
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID SUPERCONDUCTIVITY
AB Critical issues concerning emerging Fe-based superconductors include the degree of electron correlation and the origin of the superconductivity. X-Ray absorption spectra (XAS) and resonant inelastic X-ray scattering spectra (RIXS) of FeSe1-xTex (x = 0-1) single crystals were obtained to study their electronic properties that relate to electron correlation and superconductivity. The linewidth of Fe L-2,L-3-edges XAS of FeSe1-xTex is narrower than that of Fe-pnictides, revealing the difference between their hybridization effects and localization character and those of other Fe-pnictides. While no significant differences exist between the Fe L-edge XAS and RIXS of FeSe1-xTex and those of Fe-pnictides, Se K-edge and Te K-edge XAS exhibit substantial edge shift, suggesting that the superconductivity in an Fe-Se superconductor is strongly associated with the ligand states. A comparison of the Se K-edge and Te K-edge spectra reveals that the charge transfer may occur between Se and Te. Given the Coulomb interaction and the bandwidth, the spectral results indicate that FeSe1-xTex is unlikely to be a weakly correlated system unlike the Fe-pnictides of the "1111" and "122" families. The spectral results further demonstrate that superconductivity in this class of Fe-based compounds is strongly associated with the ligand 4p hole state.
C1 [Chen, C. L.; Yeh, K. W.; Huang, T. W.; Mok, B. H.; Rao, S. M.; Wu, M. K.] Acad Sinica, Inst Phys, Taipei 11529, Taiwan.
   [Dong, C. L.; Hsu, C. C.; Chan, T. S.; Lee, J. F.] Natl Synchrotron Radiat Res Ctr, Hsinchu 30076, Taiwan.
   [Chen, J. L.; Guo, J. -H.; Yang, W. L.] Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA USA.
   [Chen, J. L.; Chang, C. L.] Tamkang Univ, Dept Phys, Tamsui, Taipei County, Taiwan.
RP Chen, CL (reprint author), Acad Sinica, Inst Phys, Taipei 11529, Taiwan.
EM clchen@phys.sinica.edu.tw
RI Chen, Chi Liang/F-4649-2012; Yang, Wanli/D-7183-2011; 
OI Yang, Wanli/0000-0003-0666-8063; Chang, Ching-Lin/0000-0001-8547-371X
FU National Science Council of the Republic of China, Taiwan
   [NSC-98-2112-M-213-006-MY3, NSC-099-2112-M-001-036-MY3]; Office of
   Science, Office of Basic Energy Sciences of the U.S. Department of
   Energy [DE-AC02-05CH11231]
FX The authors would like to thank the National Science Council of the
   Republic of China, Taiwan, for financially supporting this research
   under Contract Nos. NSC-98-2112-M-213-006-MY3 and
   NSC-099-2112-M-001-036-MY3. The NSRRC staff is appreciated for its
   valuable discussions and experimental support. The Advanced Light Source
   is supported by the Director, Office of Science, Office of Basic Energy
   Sciences of the U.S. Department of Energy, under Contract No.
   DE-AC02-05CH11231.
NR 32
TC 12
Z9 12
U1 0
U2 25
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1463-9076
J9 PHYS CHEM CHEM PHYS
JI Phys. Chem. Chem. Phys.
PY 2011
VL 13
IS 34
BP 15666
EP 15672
DI 10.1039/c1cp20765b
PG 7
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA 807LT
UT WOS:000293900400036
PM 21804990
ER

PT J
AU Zhou, YG
   Wang, ZG
   Yang, P
   Zu, XT
   Xiao, HY
   Sun, X
   Khaleel, MA
   Gao, F
AF Zhou, Y. G.
   Wang, Z. G.
   Yang, P.
   Zu, X. T.
   Xiao, H. Y.
   Sun, X.
   Khaleel, M. A.
   Gao, F.
TI Electronic and magnetic properties of C-adsorbed graphene: a
   first-principles study
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
AB Using density functional theory, we consider the adsorption of C on graphene, which gives rise to many interesting phenomena. A single-C at the bridge site shows a clearly covalent-bond feature with graphene, in which the metallic state occurs and a magnetic moment of 0.36 mu(B) was determined. For both-sided adsorption, the magnetic moment is remarkably larger than that in one-sided adsorption, and increases with concentration up to a coverage of 12.5%. High spin polarization obtained at the Fermi level indicates a high degree of passage of preferred spin, which is important for developing spin filters.
C1 [Zhou, Y. G.; Wang, Z. G.; Zu, X. T.; Xiao, H. Y.] Univ Elect Sci & Technol China, Dept Appl Phys, Chengdu 610054, Peoples R China.
   [Zhou, Y. G.; Yang, P.; Sun, X.; Khaleel, M. A.; Gao, F.] Pacific NW Natl Lab, Richland, WA 99352 USA.
RP Zu, XT (reprint author), Univ Elect Sci & Technol China, Dept Appl Phys, Chengdu 610054, Peoples R China.
EM xtzu@uestc.edu.cn; fei.gao@pnl.gov
RI Yang, Ping/E-5355-2011; Xiao, Haiyan/A-1450-2012; Gao, Fei/H-3045-2012;
   Wang, Zhiguo/B-7132-2009; 
OI khaleel, mohammad/0000-0001-7048-0749; Yang, Ping/0000-0003-4726-2860
FU Division of Materials Sciences and Engineering, Office of Basic Energy
   Sciences, US Department of Energy [DE-AC05-76RL01830]; Young Scientists
   Foundation of Sichuan [09ZQ026-029]; U.S. Department of Energy's Office
   of Biological and Environmental Research, located at Pacific Northwest
   National Laboratory
FX This study was financially supported from the Division of Materials
   Sciences and Engineering, Office of Basic Energy Sciences, US Department
   of Energy under Contract DE-AC05-76RL01830. Z. G. Wang was financially
   supported by the Young Scientists Foundation of Sichuan (09ZQ026-029). A
   portion of this research was performed using the Environmental Molecular
   Sciences Laboratory, a national scientific user facility sponsored by
   the U.S. Department of Energy's Office of Biological and Environmental
   Research, located at Pacific Northwest National Laboratory and operated
   for the DOE by Battelle.
NR 31
TC 7
Z9 8
U1 0
U2 19
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1463-9076
J9 PHYS CHEM CHEM PHYS
JI Phys. Chem. Chem. Phys.
PY 2011
VL 13
IS 37
BP 16574
EP 16578
DI 10.1039/c1cp20482c
PG 5
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA 815BS
UT WOS:000294501700014
PM 21850307
ER

PT J
AU Savenije, TJ
   Sperlich, A
   Kraus, H
   Poluektov, O
   Heeney, M
   Dyakonov, V
AF Savenije, Tom J.
   Sperlich, Andreas
   Kraus, Hannes
   Poluektov, Oleg
   Heeney, Martin
   Dyakonov, Vladimir
TI Observation of bi-polarons in blends of conjugated copolymers and
   fullerene derivatives
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID PHOTOINDUCED ELECTRON-TRANSFER; ORGANIC SOLAR-CELLS; CHARGE-CARRIERS;
   POLY(3-ALKYLTHIOPHENE)/FULLERENE COMPOSITES; PHOTOGENERATED POLARONS;
   NANOSCALE MORPHOLOGY; BULK HETEROJUNCTION; DECAY KINETICS; SPATIAL
   EXTENT; POLYMER
AB From a fundamental and application point of view it is of importance to understand how charge carrier generation and transport in a conjugated polymer (CP):fullerene blend are affected by the blend morphology. In this work light-induced electron spin resonance (LESR) spectra and transient ESR response signals are recorded on non-annealed and annealed blend layers consisting of alkyl substituted thieno[3,2-b] thiophene copolymers (pATBT) and the soluble fullerene derivative [6,6]-phenyl-C61-butyric acid methyl ester (PCBM) at temperatures ranging from 10 to 180 K. Annealing of the blend sample leads to a reduction of the steady state concentration of light-induced PCBM anions within the blend at low temperatures (T = 10 K) and continuous illumination. This is explained on the basis of the reducing interfacial area of the blend composite on annealing, and the high activation energy for electron diffusion in PCBM blends leading to trapped electrons near the interface with the CP. As a consequence, these trapped electrons block consecutive electron transfer from an exciton on a CP to the PCBM domain, resulting in a relatively low concentration charge carriers in the annealed blend. Analysis of the transient ESR data allows us to conclude that in annealed samples diamagnetic bi-polaronic states on the CPs are generated at low temperature. The formation of these states is related to the generation and interaction of multiple positive polarons in the large crystalline polymer domains present in the annealed sample.
C1 [Savenije, Tom J.; Sperlich, Andreas; Kraus, Hannes; Dyakonov, Vladimir] Univ Wurzburg, D-97074 Wurzburg, Germany.
   [Savenije, Tom J.] Delft Univ Technol, Dept Chem Engn, NL-2628 BL Delft, Netherlands.
   [Poluektov, Oleg] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA.
   [Heeney, Martin] Univ London Imperial Coll Sci Technol & Med, Dept Chem, London SW7 2AZ, England.
   [Dyakonov, Vladimir] Bavarian Ctr Appl Energy Res eV ZAE Bayern, D-97074 Wurzburg, Germany.
RP Savenije, TJ (reprint author), Univ Wurzburg, D-97074 Wurzburg, Germany.
EM T.J.Savenije@tudelft.nl
RI Heeney, Martin/O-1916-2013; Dyakonov, Vladimir/F-6862-2013
OI Heeney, Martin/0000-0001-6879-5020; Sperlich,
   Andreas/0000-0002-0850-6757; Dyakonov, Vladimir/0000-0001-8725-9573
FU U.S. Department of Energy, Office of Science, Office of Basic Energy
   Sciences [DE-SC0001059]; German Research Council (DFG) [DY18/6-2, INST
   93/557-1]
FX O.P. was supported as part of the ANSER Center, an Energy Frontier
   Research Center funded by the U.S. Department of Energy, Office of
   Science, Office of Basic Energy Sciences under Award Number
   DE-SC0001059. A. S.'s, H. K.'s and V. D.'s work was financially
   supported by the German Research Council (DFG) under contracts DY18/6-2
   and INST 93/557-1.
NR 45
TC 5
Z9 5
U1 2
U2 20
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1463-9076
J9 PHYS CHEM CHEM PHYS
JI Phys. Chem. Chem. Phys.
PY 2011
VL 13
IS 37
BP 16579
EP 16584
DI 10.1039/c1cp21607d
PG 6
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA 815BS
UT WOS:000294501700015
PM 21863147
ER

PT J
AU Tsuchiya, T
   Imai, H
   Miyoshi, S
   Glans, PA
   Guo, JH
   Yamaguchi, S
AF Tsuchiya, Takashi
   Imai, Hideto
   Miyoshi, Shogo
   Glans, Per-Anders
   Guo, Jinghua
   Yamaguchi, Shu
TI X-Ray absorption, photoemission spectroscopy, and Raman scattering
   analysis of amorphous tantalum oxide with a large extent of oxygen
   nonstoichiometry
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID TA2O5 FILMS; ELECTRONIC-STRUCTURE; THIN-FILMS; PENTOXIDE
AB The electronic structure and modification of the local interatomic structure of a reactive sputtered amorphous tantalum oxide (a-TaO(x)) thin film with the variation of oxygen nonstoichiometry, x in a-TaO(x) have been investigated by X-ray absorption spectroscopy (XAS), X-ray photoemission spectroscopy (XPS), Raman scattering spectroscopy, and Rutherford back scattering spectroscopy. A parallel chemical shift of Ta4f(7/2) and O1s core levels observed with the variation of x indicates the Fermi level shift by reduction and oxidation in the framework of the rigid band model. Extended X-ray absorption fine structure (EXAFS) suggests both the increase of average coordination number of the first Ta-O shell in polyhedra and a considerable reduction of the average Ta-O bond length with the increase of x. The relative intensity of Raman shift peaks at 670 cm(-1) and 815 cm(-1), corresponding to Ta-O stretching of TaO(6) octahedra and TaO(5) probably with a pyramidal form, respectively, drastically changes between x = 2.47 to 1.86, suggesting the change in the predominant polyhedron from TaO(6) to TaO(5) with a modification in multiplicity of oxygen by the reorganization of the polyhedral network.
C1 [Tsuchiya, Takashi; Miyoshi, Shogo; Yamaguchi, Shu] Univ Tokyo, Dept Mat Engn, Bunkyo Ku, Tokyo 1138656, Japan.
   [Imai, Hideto] NEC Corp Ltd, Green Innovat Res Labs, Tsukuba, Ibaraki 3058501, Japan.
   [Glans, Per-Anders; Guo, Jinghua] Univ Calif Berkeley, Lawrence Berkeley Lab, Berkeley, CA 94720 USA.
RP Tsuchiya, T (reprint author), Univ Tokyo, Dept Mat Engn, Bunkyo Ku, 7-3-1 Hongo, Tokyo 1138656, Japan.
EM tsuchiya@alto.material.t.u-tokyo.ac.jp
RI Tsuchiya, Takashi/K-5298-2012; Glans, Per-Anders/G-8674-2016
OI Tsuchiya, Takashi/0000-0002-6950-6160; 
FU Japan Science and Technology Agency (JST)/CREST; Director, Office of
   Science, Office of Basic Energy Sciences of the U.S. Department of
   Energy [DE-AC02-05CH11231];  [16079205]
FX The present study has been financially supported by the Japan Science
   and Technology Agency (JST)/CREST "Atom Transistor Project". A part of
   the present work was also supported by a Grant-in-Aid for Scientific
   Research on Priority Areas for Nanoionics (No. 16079205) The synchrotron
   experiments at SPring-8 were carried out with approval of Japan
   Synchrotron Radiation Research Institute (JASRI). (Proposal No.
   2010B1791). The Advanced Light Source is supported by the Director,
   Office of Science, Office of Basic Energy Sciences of the U.S.
   Department of Energy under Contact No. DE-AC02-05CH11231.
NR 20
TC 15
Z9 15
U1 6
U2 71
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1463-9076
J9 PHYS CHEM CHEM PHYS
JI Phys. Chem. Chem. Phys.
PY 2011
VL 13
IS 38
BP 17013
EP 17018
DI 10.1039/c1cp21310e
PG 6
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA 823NC
UT WOS:000295128000011
PM 21863188
ER

PT J
AU Duffin, AM
   England, AH
   Schwartz, CP
   Uejio, JS
   Dallinger, GC
   Shih, O
   Prendergast, D
   Saykally, RJ
AF Duffin, Andrew M.
   England, Alice H.
   Schwartz, Craig P.
   Uejio, Janel S.
   Dallinger, Gregory C.
   Shih, Orion
   Prendergast, David
   Saykally, Richard J.
TI Electronic structure of aqueous borohydride: a potential hydrogen
   storage medium
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID X-RAY SPECTROSCOPY; K-EDGE XANES; BORON; SPECTRA; HYDROLYSIS; SURFACE;
   BONDS; TETRAHYDROBORATE; INTERMEDIATE; COORDINATION
AB Borohydride salts have been considered as good prospects for transportable hydrogen storage materials, with molecular hydrogen released via hydrolysis. We examine details of the hydration of sodium borohydride by the combination of X-ray absorption spectroscopy and first principles' theory. Compared to solid sodium borohydride, the aqueous sample exhibits an uncharacteristically narrow absorption feature that is shifted to lower energy, and ascribed to the formation of dihydrogen bonds between borohydride and water that weaken the boron-hydrogen covalent bonds. Water also acts to localize the highly excited molecular orbitals of borohydride, causing transitions to excited states with p character to become more intense and a sharp feature, uncharacteristic of tetrahedral molecules, to emerge. The simulations indicate that water preferentially associates with borohydride on the tetrahedral corners and edges.
C1 [Duffin, Andrew M.; England, Alice H.; Schwartz, Craig P.; Uejio, Janel S.; Dallinger, Gregory C.; Shih, Orion; Saykally, Richard J.] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.
   [Duffin, Andrew M.; England, Alice H.; Schwartz, Craig P.; Uejio, Janel S.; Saykally, Richard J.] Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94618 USA.
   [Prendergast, David] Univ Calif Berkeley, Lawrence Berkeley Lab, Mol Foundry, Berkeley, CA 94720 USA.
RP Saykally, RJ (reprint author), Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.
EM saykally@berkeley.edu
OI England, Alice/0000-0001-7698-8156
FU Office of Basic Energy Sciences, Office of Science, U.S. Department of
   Energy through the Lawrence Berkeley National Laboratory's (LBNL)
   Chemical Sciences Division [DE-AC02-05CH11231]; Advanced Light Source,
   LBNL
FX This work was supported by the Director, Office of Basic Energy
   Sciences, Office of Science, U.S. Department of Energy under Contract
   No. DE-AC02-05CH11231, through the Lawrence Berkeley National
   Laboratory's (LBNL) Chemical Sciences Division. First-principles
   simulations and theoretical guidance were provided by D. P. as part of a
   User Project at the Molecular Foundry, LBNL, under the same contract.
   High performance computing resources for NEX-AFS simulations were
   provided by NERSC, a DOE Advanced Scientific Computing Research User
   Facility. Additional computational resources for molecular dynamics
   simulations were provided by the Molecular Graphics and Computational
   Facility at the College of Chemistry, University of California,
   Berkeley. The authors would also like to thank Wanli Yang for beamline
   support at the Advanced Light Source, LBNL.
NR 47
TC 8
Z9 8
U1 1
U2 15
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1463-9076
EI 1463-9084
J9 PHYS CHEM CHEM PHYS
JI Phys. Chem. Chem. Phys.
PY 2011
VL 13
IS 38
BP 17077
EP 17083
DI 10.1039/c1cp21788g
PG 7
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA 823NC
UT WOS:000295128000019
PM 21822506
ER

PT J
AU Kim, JB
   Yacovitch, TI
   Hock, C
   Neumark, DM
AF Kim, Jongjin B.
   Yacovitch, Tara I.
   Hock, Christian
   Neumark, Daniel M.
TI Slow photoelectron velocity-map imaging spectroscopy of the phenoxide
   and thiophenoxide anions
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID ELECTRON-SPIN-RESONANCE; INTRAMOLECULAR ORBITAL ALIGNMENT; 1ST
   EXCITED-STATE; NEGATIVE-IONS; FREE RADICALS; VIBRATIONAL FREQUENCIES;
   MOLECULAR-PROPERTIES; PHOTODISSOCIATION; PHOTODETACHMENT; SPECTRA
AB High resolution anion photodetachment spectra of the phenoxide and thiophenoxide anions were obtained with slow electron velocity-map imaging. The spectra show transitions to the (X) over tilde (2)B(1) neutral states of both species and to the (A) over tilde (2)B(2) state of the thiophenoxy radical. Comparison of the spectra with Franck-Condon simulations allows several gas-phase vibrations to be assigned. The adiabatic electron affinities are determined to be 2.2538(8) eV and 2.3542(6) eV for phenoxy and thiophenoxy, respectively. The term energy of the (A) over tilde (2)B(2) state of thiophenoxy is found to be 0.3719(9) eV, higher than the values reported in photodissociation experiments of thiophenol.
C1 [Kim, Jongjin B.; Yacovitch, Tara I.; Hock, Christian; Neumark, Daniel M.] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.
   [Neumark, Daniel M.] Univ Calif Berkeley, Lawrence Berkeley Lab, Div Chem Sci, Berkeley, CA 94720 USA.
RP Neumark, DM (reprint author), Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.
EM dneumark@berkeley.edu
RI Neumark, Daniel/B-9551-2009
OI Neumark, Daniel/0000-0002-3762-9473
FU Air Force Office of Scientific Research (AFOSR) [FA9550-09-1-0343];
   National Science and Engineering Research Council of Canada (NSERC);
   Deutscher Akademischer Austausch Dienst
FX This work was supported by the Air Force Office of Scientific Research
   (AFOSR) under Grant No. FA9550-09-1-0343. We thank Dr Jeong Sik Lim for
   helpful discussions on the photodissociation of thiophenol. T. I. Y.
   thanks the National Science and Engineering Research Council of Canada
   (NSERC) for a doctoral scholarship. The work of C. H. was supported by a
   Postdoctoral Scholarship of the Deutscher Akademischer Austausch Dienst.
NR 61
TC 22
Z9 22
U1 1
U2 25
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1463-9076
J9 PHYS CHEM CHEM PHYS
JI Phys. Chem. Chem. Phys.
PY 2011
VL 13
IS 38
BP 17378
EP 17383
DI 10.1039/c1cp22211b
PG 6
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA 823NC
UT WOS:000295128000052
PM 21881659
ER

PT J
AU Xiao, J
   Chernova, NA
   Upreti, S
   Chen, XL
   Li, Z
   Deng, ZQ
   Choi, D
   Xu, W
   Nie, ZM
   Graff, GL
   Liu, J
   Whittingham, MS
   Zhang, JG
AF Xiao, Jie
   Chernova, Natasha A.
   Upreti, Shailesh
   Chen, Xilin
   Li, Zheng
   Deng, Zhiqun
   Choi, Daiwon
   Xu, Wu
   Nie, Zimin
   Graff, Gordon L.
   Liu, Jun
   Whittingham, M. Stanley
   Zhang, Ji-Guang
TI Electrochemical performances of LiMnPO4 synthesized from
   non-stoichiometric Li/Mn ratio
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID LITHIUM ION BATTERIES; ELECTRODE MATERIALS; CATHODE; LIFEPO4;
   TEMPERATURE; PRECURSOR; OLIVINES; POWDERS; SIZE
AB In this paper, the influences of the lithium content in the starting materials on the final performances of as-prepared LixMnPO4 (x hereafter represents the starting Li content in the synthesis step which does not necessarily mean that LixMnPO4 is a single phase solid solution in this work.) are systematically investigated. It has been revealed that Mn2P2O7 is the main impurity when Li < 1.0 while Li3PO4 begins to form once x 4 1.0. The interactions between Mn2P2O7 or Li3PO4 impurities and LiMnPO4 are studied in terms of the structural, electrochemical, and magnetic properties. At a slow rate of C/50, the reversible capacity of both Li0.5MnPO4 and Li0.8MnPO4 increases with cycling. This indicates a gradual activation of more sites to accommodate a reversible diffusion of Li+ ions that may be related to the interaction between Mn2P2O7 and LiMnPO4 nanoparticles. Among all of the different compositions, Li1.1MnPO4 exhibits the most stable cycling ability probably because of the existence of a trace amount of Li3PO4 impurity that functions as a solid-state electrolyte on the surface. The magnetic properties and X-ray absorption spectroscopy (XAS) of the MnPO4 center dot H2O precursor, pure and carbon-coated LixMnPO4 are also investigated to identify the key steps involved in preparing a high-performance LiMnPO4.
C1 [Xiao, Jie; Upreti, Shailesh; Chen, Xilin; Deng, Zhiqun; Choi, Daiwon; Xu, Wu; Nie, Zimin; Graff, Gordon L.; Liu, Jun; Zhang, Ji-Guang] Pacific NW Natl Lab, Richland, WA 99352 USA.
   [Chernova, Natasha A.; Li, Zheng; Whittingham, M. Stanley] SUNY Binghamton, Dept Chem, Binghamton, NY 13902 USA.
RP Xiao, J (reprint author), Pacific NW Natl Lab, POB 999, Richland, WA 99352 USA.
EM jie.xiao@pnl.gov; jiguang.zhang@pnl.gov
RI Chen, Xilin/A-1409-2012; Choi, Daiwon/B-6593-2008; Li,
   Zheng/J-6766-2012; Deng, Daniel/A-9536-2011
OI Li, Zheng/0000-0003-3472-6654; Deng, Daniel/0000-0002-8300-8766
FU U.S. Department of Energy (DOE), Office of FreedomCAR and Fuel
   Partnership; Laboratory Directed Research Development at Pacific
   Northwest Nation Laboratory; DOE's Office of Science and Office of Basic
   Energy Science [DE-SC0001294, DE-AC02-98CH10886]
FX The authors would like to thank the financial support from the U.S.
   Department of Energy (DOE), Office of FreedomCAR and Fuel Partnership
   through the BATT program at Lawrence Berkeley National Laboratory.
   Support from the Laboratory Directed Research Development at Pacific
   Northwest Nation Laboratory also is greatly appreciated. The work at
   Binghamton is supported as part of the Northeastern Center for Chemical
   Energy Storage, an Energy Frontier Research Center funded by DOE's
   Office of Science and Office of Basic Energy Science under Award Number
   DE-SC0001294. Use of the National Synchrotron Light Source at Brookhaven
   National Laboratory was supported by the DOE Office of Science, Office
   of Basic Energy Sciences, under Contract No. DE-AC02-98CH10886.
NR 32
TC 19
Z9 21
U1 3
U2 78
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1463-9076
J9 PHYS CHEM CHEM PHYS
JI Phys. Chem. Chem. Phys.
PY 2011
VL 13
IS 40
BP 18099
EP 18106
DI 10.1039/c1cp22658d
PG 8
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA 829KJ
UT WOS:000295578400021
PM 21909564
ER

PT J
AU Kim, S
   Vijayakumar, M
   Wang, W
   Zhang, JL
   Chen, BW
   Nie, ZM
   Chen, F
   Hu, JZ
   Li, LY
   Yang, ZG
AF Kim, Soowhan
   Vijayakumar, M.
   Wang, Wei
   Zhang, Jianlu
   Chen, Baowei
   Nie, Zimin
   Chen, Feng
   Hu, Jianzhi
   Li, Liyu
   Yang, Zhenguo
TI Chloride supporting electrolytes for all-vanadium redox flow batteries
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID SCALE ENERGY-STORAGE; CELL
AB This paper examines vanadium chloride solutions as electrolytes for an all-vanadium redox flow battery. The chloride solutions were capable of dissolving more than 2.3 M vanadium at varied valence states and remained stable at 0-50 degrees C. The improved stability appeared due to the formation of a vanadium dinuclear [V2O3 center dot 4H(2)O](4+) or a dinuclear-chloro complex [V2O3Cl center dot 3H(2)O](3+) in the solutions over a wide temperature range. The all-vanadium redox flow batteries with the chloride electrolytes demonstrated excellent reversibility and fairly high efficiencies. Only negligible, if any, gas evolution was observed. The improved energy capacity and good performance, along with the ease in heat management, would lead to substantial reduction in capital cost and life-cycle cost, making the vanadium chloride redox flow battery a promising candidate for stationary applications.
C1 [Kim, Soowhan; Vijayakumar, M.; Wang, Wei; Zhang, Jianlu; Chen, Baowei; Nie, Zimin; Chen, Feng; Hu, Jianzhi; Li, Liyu; Yang, Zhenguo] Pacific NW Natl Lab, Richland, WA 99352 USA.
RP Li, LY (reprint author), Pacific NW Natl Lab, Richland, WA 99352 USA.
EM liyu.li@pnl.gov; zgary.yang@pnl.gov
RI Murugesan, Vijayakumar/C-6643-2011; Wang, Wei/F-4196-2010; Hu, Jian
   Zhi/F-7126-2012; Chen, Feng/A-9314-2013
OI Murugesan, Vijayakumar/0000-0001-6149-1702; Wang,
   Wei/0000-0002-5453-4695; 
FU Office of Electricity Delivery & Energy Reliability, U.S. Department of
   Energy (DOE); DOE's Office of Biological and Environmental Research; DOE
   [DE-AC05-76RL01830]
FX The work is supported by the Office of Electricity Delivery & Energy
   Reliability, U.S. Department of Energy (DOE). The NMR work was conducted
   at the Environmental and Molecular Sciences Laboratory, a national
   scientific user facility sponsored by DOE's Office of Biological and
   Environmental Research. The authors thank Joe Zamboldi at SGL Carbon for
   providing graphite felt samples. PNNL is a multiprogram national
   laboratory operated for DOE by Battelle under Contract
   DE-AC05-76RL01830. The use of specific brands or trademarks is for
   research purposes only and does not constitute an endorsement.
NR 24
TC 48
Z9 49
U1 3
U2 48
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1463-9076
EI 1463-9084
J9 PHYS CHEM CHEM PHYS
JI Phys. Chem. Chem. Phys.
PY 2011
VL 13
IS 40
BP 18186
EP 18193
DI 10.1039/c1cp22638j
PG 8
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA 829KJ
UT WOS:000295578400030
PM 21922094
ER

PT J
AU Marcalo, J
   Santos, M
   Gibson, JK
AF Marcalo, Joaquim
   Santos, Marta
   Gibson, John K.
TI Gas-phase reactions of doubly charged actinide cations with alkanes and
   alkenes-probing the chemical activity of 5f electrons from Th to Cm
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID THERMODYNAMICALLY STABLE DICATIONS; ION-MOLECULE REACTIONS;
   TRANSITION-METAL; URANIUM IONS; ORGANOMETALLIC CHEMISTRY; BIMOLECULAR
   REACTIONS; H BOND; REACTIVITY; OXIDATION; ENERGIES
AB Small alkanes (methane, ethane, propane, n-butane) and alkenes (ethene, propene, 1-butene) were used to probe the gas-phase reactivity of doubly charged actinide cations, An(2+) (An = Th, Pa, U, Np, Pu, Am, Cm), by means of Fourier transform ion cyclotron resonance mass spectrometry. Different combinations of doubly and singly charged ions were observed as reaction products, comprising species formed via metal-ion induced eliminations of small molecules, simple adducts and ions resulting from electron, hydride or methide transfer channels. Th(2+), Pa(2+), U(2+) and Np(2+) preferentially yielded doubly charged products of hydrocarbon activation, while Pu(2+), Am(2+) and Cm(2+) reacted mainly through transfer channels. Cm(2+) was also capable of forming doubly charged products with some of the hydrocarbons whereas Pu(2+) and Am(2+) were not, these latter two ions conversely being the only for which adduct formation was observed. The product distributions and the reaction efficiencies are discussed in relation to the electronic configurations of the metal ions, the energetics of the reactions and similar studies previously performed with doubly charged lanthanide and transition metal cations. The conditions for hydrocarbon activation to occur as related to the accessibility of electronic configurations with one or two 5f and/or 6d unpaired electrons are examined and the possible chemical activity of the 5f electrons in these early actinide ions, particularly Pa(2+), is considered.
C1 [Marcalo, Joaquim; Santos, Marta] Inst Tecnol & Nucl, Unidade Ciencias Quim & Radiofarmaceut, P-2686953 Sacavem, Portugal.
   [Gibson, John K.] Univ Calif Berkeley, Lawrence Berkeley Lab, Div Chem Sci, Berkeley, CA 94720 USA.
RP Marcalo, J (reprint author), Inst Tecnol & Nucl, Unidade Ciencias Quim & Radiofarmaceut, P-2686953 Sacavem, Portugal.
EM jmarcalo@itn.pt
RI Marcalo, Joaquim/J-5476-2013; PTMS, RNEM/C-1589-2014; Santos,
   Marta/A-2411-2012
OI Marcalo, Joaquim/0000-0001-7580-057X; Santos, Marta/0000-0002-8755-9442
FU Fundacao para a Ciencia e a Tecnologia (FCT) [PPCDT/QUI/58222/2004];
   Office of Science, Office of Basic Energy Sciences, Division of Chemical
   Sciences, Geosciences and Biosciences of the U.S. Department of Energy
   at LBNL [DE-AC02-05CH11231]
FX This work was supported by Fundacao para a Ciencia e a Tecnologia (FCT),
   under contract PPCDT/QUI/58222/2004, and by the Director, Office of
   Science, Office of Basic Energy Sciences, Division of Chemical Sciences,
   Geosciences and Biosciences of the U.S. Department of Energy at LBNL,
   under Contract No. DE-AC02-05CH11231. M. S. is grateful to FCT for a PhD
   grant. The authors acknowledge the invaluable support of Drs Antonio
   Pires de Matos and Richard G. Haire in this project.
NR 55
TC 7
Z9 7
U1 1
U2 22
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1463-9076
J9 PHYS CHEM CHEM PHYS
JI Phys. Chem. Chem. Phys.
PY 2011
VL 13
IS 41
BP 18322
EP 18329
DI 10.1039/c1cp21399g
PG 8
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA 831LB
UT WOS:000295731100008
PM 21850292
ER

PT J
AU Thire, N
   Cireasa, R
   Staedter, D
   Blanchet, V
   Pratt, ST
AF Thire, N.
   Cireasa, R.
   Staedter, D.
   Blanchet, V.
   Pratt, S. T.
TI Time-resolved predissociation of the vibrationless level of the B state
   of CH3I
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID ENHANCED MULTIPHOTON IONIZATION; METHYL-IODIDE; NM PHOTODISSOCIATION;
   (B)OVER-TILDE STATE; RYDBERG STATES; SPECTROSCOPY; DISSOCIATION;
   DYNAMICS; ROTATION; CD3I
AB The predissociation dynamics of the vibrationless level of the first Rydberg 6s (B E-1) state of CH3I has been studied by femtosecond-resolved velocity map imaging of both the CH3 and I photofragments. The kinetic energy distributions of the two fragments have been recorded as a function of the pump-probe delay, and as a function of excitation within the umbrella and stretching vibrational modes of the CH3 fragment. These observations are made by using (2 + 1) Resonant Enhanced MultiPhoton Ionization (REMPI) via the 3p(z)(2)A ''(2) state of CH3 to detect specific vibrational levels of CH3. The vibrational branching fractions of the CH3 are recovered by using the individual vibrationally state-selected CH3 distributions to fit the kinetic energy distribution obtained by using nonresonant multiphoton ionization of either the I or the CH3 fragment. The angular distributions and rise times of the two fragments differ significantly. These observations can be rationalized through a consideration of the alignment of the CH3 fragment and the effect of this alignment on its detection efficiency. Two additional dissociation channels are detected: one associated with Rydberg states near 9.2 eV that were observed previously in photoelectron studies, and one associated with photodissociation of the parent cation around 15 eV.
C1 [Thire, N.; Cireasa, R.; Staedter, D.; Blanchet, V.] Univ Toulouse, UPS, F-31062 Toulouse, France.
   [Thire, N.; Cireasa, R.; Staedter, D.; Blanchet, V.] CNRS, Lab Collis Agregats React, IRSAMC, F-31062 Toulouse, France.
   [Pratt, S. T.] Argonne Natl Lab, Argonne, IL 60439 USA.
RP Blanchet, V (reprint author), Univ Toulouse, UPS, 118 Route Narbonne, F-31062 Toulouse, France.
EM val@irsamc.ups-tlse.fr
RI blanchet, valerie/L-3677-2014
OI blanchet, valerie/0000-0002-6464-3879
FU ANR COCOMOUV; ANR HARMODYN; L'Universite Paul Sabatier via three
   different BQR; CNRS; U.S. Department of Energy, Office of Science,
   Office of Basic Energy Sciences, Division of Chemical Sciences,
   Geosciences, and Biosciences [DE-AC02-06CH11357]; European Union
   [MOLCOTUV-041732]; European Union from the ITN-ICONIC
FX This work was supported financially by the ANR COCOMOUV, the ANR
   HARMODYN and L'Universite Paul Sabatier via three different BQR. S.T.P.
   thanks the CNRS for supporting invited research position in the LCAR.
   S.T.P. was also was supported by the U.S. Department of Energy, Office
   of Science, Office of Basic Energy Sciences, Division of Chemical
   Sciences, Geosciences, and Biosciences under contract No.
   DE-AC02-06CH11357. R.C. gratefully acknowledges the European Union for
   the award of an Intra-European Marie Curie fellowship through the
   contract MOLCOTUV-041732. D.S. acknowledges the European Union for its
   PhD fellowship from the ITN-ICONIC. We thank Elsa Baynard, Laurent
   Polizzi and Stephane Faure for their expert technical assistance and Dr.
   Lionel Poisson for lending us his image analysis software.
NR 41
TC 12
Z9 12
U1 2
U2 31
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1463-9076
J9 PHYS CHEM CHEM PHYS
JI Phys. Chem. Chem. Phys.
PY 2011
VL 13
IS 41
BP 18485
EP 18496
DI 10.1039/c1cp22057h
PG 12
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA 831LB
UT WOS:000295731100026
PM 21947127
ER

PT J
AU Juanes-Marcos, JC
   Quemener, G
   Kendrick, BK
   Balakrishnan, N
AF Juanes-Marcos, Juan Carlos
   Quemener, Goulven
   Kendrick, Brian K.
   Balakrishnan, Naduvalath
TI Ultracold collisions and reactions of vibrationally excited OH radicals
   with oxygen atoms
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID CLASSICAL TRAJECTORY CALCULATIONS; POTENTIAL-ENERGY SURFACES;
   GENERAL-ORDER COLLISIONS; TOTAL ANGULAR-MOMENTUM; CHEMICAL-REACTIONS;
   RATE-CONSTANT;
   HO+O-DOUBLE-LEFT-RIGHT-ARROW-HO2-DOUBLE-LEFT-RIGHT-ARROW-H+O-2 REACTION;
   SYMMETRIC REPRESENTATION; SCATTERING CALCULATIONS; QUANTUM CALCULATIONS
AB We report a quantum dynamics study of O + OH (nu = 1, j = 0) collisions on its ground electronic state, employing two different potential energy surfaces: the DIMKP surface by Kendrick and Pack, and the XXZLG surface by Xu et al. A time-independent quantum mechanical method based on hyperspherical coordinates has been adopted for the dynamics calculations. Energy-dependent probabilities and rate coefficients are computed for the elastic, inelastic, and reactive channels over the collision energy range E(coll) = 10(-10)-0.35 eV, for J = 0 total angular momentum. Initial state-selected reaction rate coefficients are also calculated from the J = 0 reaction probabilities by applying a J-shifting approximation, for temperatures in the range T = 10(-6)-700 K. Our results show that the dynamics of the collisional process and its outcome are strongly influenced by long-range forces, and chemical reactivity is found to be sensitive to the choice of the potential energy surface. For O + OH (nu = 1, j = 0) collisions at low temperatures, vibrational relaxation of OH competes with reactive scattering. Since long-range interactions can facilitate vibrational relaxation processes, we find that the DIMKP potential (which explicitly includes van der Waals dispersion terms) favours vibrational relaxation over chemical reaction at low temperatures. On the DIMKP potential in the ultracold regime, the reaction rate coefficient for O + OH (nu = 1, j = 0) is found to be a factor of thirteen lower than that for O + OH (nu = 0, j = 0). This significantly high reactivity of OH (nu = 0, j = 0), compared to that of OH (nu = 1, j = 0), is attributed to enhancement caused by the presence of a HO(2) quasibound state (scattering resonance) with energy near the O + OH (nu = 0, j = 0) dissociation threshold. In contrast, the XXZLG potential does not contain explicit van der Waals terms, being just an extrapolation by a nearly constant function at large O-OH distances. Therefore, long-range potential couplings are absent in calculations using the XXZLG surface, which does not induce vibrational relaxation as efficiently as the DIMKP potential. The XXZLG potential leads to a slightly higher reactivity (a factor of 1.4 higher) for O + OH (nu = 1, j = 0) compared to that for O + OH (nu = 0, j = 0) at ultracold temperatures. Overall, both potential surfaces yield comparable values of reaction rate coefficients at low temperatures for the O + OH (nu = 1, j = 0) reaction.
C1 [Juanes-Marcos, Juan Carlos; Quemener, Goulven; Balakrishnan, Naduvalath] Univ Nevada, Dept Chem, Las Vegas, NV 89154 USA.
   [Kendrick, Brian K.] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA.
RP Juanes-Marcos, JC (reprint author), Univ Nevada, Dept Chem, Las Vegas, NV 89154 USA.
EM j.c.juanes-marcos@unlv.nevada.edu
FU US National Science Foundation [ATM-0635715, PHY-0855470]; US Department
   of Energy at Los Alamos National Laboratory; National Nuclear Security
   Administration of the US Department of Energy [DE-AC52-06NA25396]
FX The work of two of the authors (J.C.J.M. and N.B.) was supported by the
   US National Science Foundation under grants ATM-0635715 and PHY-0855470.
   One of the authors (B. K. K.) acknowledges that part of this work was
   done under the auspices of the US Department of Energy at Los Alamos
   National Laboratory. Los Alamos National Laboratory is operated by Los
   Alamos National Security, LLC, for the National Nuclear Security
   Administration of the US Department of Energy under contract
   DE-AC52-06NA25396.
NR 80
TC 12
Z9 12
U1 0
U2 18
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1463-9076
J9 PHYS CHEM CHEM PHYS
JI Phys. Chem. Chem. Phys.
PY 2011
VL 13
IS 42
BP 19067
EP 19076
DI 10.1039/c1cp21141b
PG 10
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA 835HP
UT WOS:000296027500044
PM 21674116
ER

PT J
AU Small, DW
   Head-Gordon, M
AF Small, David W.
   Head-Gordon, Martin
TI Post-modern valence bond theory for strongly correlated electron spins
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID PLESSET PERTURBATION-THEORY; CONFIGURATION-INTERACTION METHOD;
   COUPLED-CLUSTER THEORY; HARTREE-FOCK METHOD; POTENTIAL-ENERGY SURFACES;
   DOUBLE-ZETA BASIS; LOW-LYING STATES; SPACE SCF METHOD; WAVE-FUNCTIONS;
   AB-INITIO
AB We give a pedagogical overview of our recently introduced electronic-structure method, Coupled Cluster Valence Bond (CCVB). We show that CCVB can be viewed as an approximation to the accurate, yet very expensive, Spin Coupled Valence Bond model (SCVB). Both of these models are intended for use on strongly correlated molecular systems, especially when the strong correlations are due to electron spin coupling. Using familiar ideas from electronic-structure theory, we provide definitions for these strong-correlation concepts. We show that CCVB and SCVB generally produce similar results, with more substantial discrepancies occurring for systems displaying electronic resonance. We conclude that CCVB is a useful, inexpensive alternative to SCVB.
C1 [Small, David W.; Head-Gordon, Martin] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.
   [Small, David W.; Head-Gordon, Martin] Univ Calif Berkeley, Lawrence Berkeley Lab, Div Chem Sci, Berkeley, CA 94720 USA.
RP Head-Gordon, M (reprint author), Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.
EM mhg@cchem.berkeley.edu
FU Office of Energy Research, Office of Basic Energy Sciences, Chemical
   Sciences Division of the U.S. Department of Energy [DE-AC0376SF00098]
FX We thank Jiabo Li of SciNet Technologies for answering questions about
   VB2000. This work was supported by the Director, Office of Energy
   Research, Office of Basic Energy Sciences, Chemical Sciences Division of
   the U.S. Department of Energy under contract no. DE-AC0376SF00098.
   M.H.-G. is a part-owner of Q-CHEM Inc.
NR 108
TC 20
Z9 20
U1 1
U2 13
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1463-9076
EI 1463-9084
J9 PHYS CHEM CHEM PHYS
JI Phys. Chem. Chem. Phys.
PY 2011
VL 13
IS 43
BP 19285
EP 19297
DI 10.1039/c1cp21832h
PG 13
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA 837LC
UT WOS:000296203500008
PM 21850301
ER

PT J
AU Mardirossian, N
   Parkhill, JA
   Head-Gordon, M
AF Mardirossian, Narbe
   Parkhill, John A.
   Head-Gordon, Martin
TI Benchmark results for empirical post-GGA functionals: Difficult exchange
   problems and independent tests
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID SELF-INTERACTION CORRECTION; HYBRID DENSITY FUNCTIONALS;
   GENERALIZED-GRADIENT-APPROXIMATION; CORRELATED MOLECULAR CALCULATIONS;
   ELECTRON-ENERGY-LOSS; GAUSSIAN-BASIS SETS; AB-INITIO METHODS;
   THERMOCHEMICAL KINETICS; CHARGE-TRANSFER; EXCITED-STATES
AB Many of the most promising new density functionals have improved the treatment of non-local exchange effects with the help of semi-empirical information and more sophisticated recipes for combining Hartree-Fock and local exchange approximations. In order to quantify recent advancements and identify directions for improvement, we have examined a broad spectrum of test problems. We evaluate the performance of several new hybrid density functionals (omega B97, omega B97X, omega B97X-D, LRC-omega PBEh, M06, M06-2X, and M06-HF) on a variety of chemical problems, some sensitive to the treatment of exact exchange (which we have hoped to systematically improve) and some which require a balanced treatment of correlation. Since all of the functionals under consideration are parameterized with ground-state thermochemical data, the benchmark aims to determine the applicability of the new density functionals to cases that have not been considered in the optimization of the semi-empirical parameters. The first class of benchmarks includes the excitation energies of 21 molecules (83 states) primarily from a recent benchmark conducted by Tozer and co-workers, with some additional references from data made available from the groups of Thiel and Truhlar. We briefly examine the conformational preferences of a small peptide and complete our study with two recently published sets of data that have shown large, systematic errors in simple alkane thermochemistry. While our results indicate that the more general hybrids currently under development perform well for problems outside of their parameterization and improve over the standard hybrid density functionals in an essentially systematic way, there is still a significant self-interaction error in the more difficult cases. Functionals based on a range-separation of exchange and functionals depending on the kinetic-energy density both perform comparably, and there is evidence for complementary strengths.
C1 [Mardirossian, Narbe; Parkhill, John A.; Head-Gordon, Martin] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.
   [Head-Gordon, Martin] Univ Calif Berkeley, Lawrence Berkeley Lab, Div Chem Sci, Berkeley, CA 94720 USA.
RP Head-Gordon, M (reprint author), Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.
EM narbemardirossian@gmail.com; john.parkhill@gmail.com;
   mhg@cchem.berkeley.edu
FU Office of Energy Research, Office of Basic Energy Sciences, Chemical
   Sciences Division of the U.S. Department of Energy [DE-AC0376SF00098];
   SciDac Program; UC Berkeley College of Chemistry
FX This work was supported by the Director, Office of Energy Research,
   Office of Basic Energy Sciences, Chemical Sciences Division of the U.S.
   Department of Energy under Contract DE-AC0376SF00098, and by a grant
   from the SciDac Program. Narbe Mardirossian would like to acknowledge
   support from the UC Berkeley College of Chemistry Summer Undergraduate
   Research Award.
NR 121
TC 48
Z9 48
U1 3
U2 26
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1463-9076
EI 1463-9084
J9 PHYS CHEM CHEM PHYS
JI Phys. Chem. Chem. Phys.
PY 2011
VL 13
IS 43
BP 19325
EP 19337
DI 10.1039/c1cp21635j
PG 13
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA 837LC
UT WOS:000296203500015
PM 21956624
ER

PT J
AU Paschek, D
   Day, R
   Garcia, AE
AF Paschek, Dietmar
   Day, Ryan
   Garcia, Angel E.
TI Influence of water-protein hydrogen bonding on the stability of Trp-cage
   miniprotein. A comparison between the TIP3P and TIP4P-Ew water models
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID MOLECULAR-DYNAMICS SIMULATIONS; INITIO FOLDING SIMULATION; LINEAR
   CONSTRAINT SOLVER; REPLICA-EXCHANGE; EXPLICIT SOLVENT; MINI-PROTEIN;
   POTENTIAL FUNCTIONS; NATIVE STRUCTURE; NMR RESOLUTION; LIQUID WATER
AB We report extensive replica exchange molecular dynamics (REMD) simulations on the folding/unfolding equilibrium of Trp-cage miniprotein using the Amber ff99SB all atom forcefield and TIP3P and TIP4P-Ew explicit water solvent models. REMD simulation-lengths in the 500 ns to the microsecond regime per replica are required to adequately sample the folding/unfolding equilibrium. We observe that this equilibrium is significantly affected by the choice of the water model. Compared with experimental data, simulations using the TIP3P solvent describe the stability of the Trp-cage quite realistically, providing a melting point which is just a few Kelvins above the experimental transition temperature of 317 K. The TIP4P-Ew model shifts the equilibrium towards the unfolded state and lowers the free energy of unfolding by about 3 kJ mol(-1) at 280 K, demonstrating the need to fine-tune the protein-forcefield depending on the chosen water model. We report evidence that the main difference between the two water models is mostly due to the different solvation of polar groups of the peptide. The unfolded state of the Trp-cage is stabilized by an increasing number of hydrogen bonds, destabilizing the alpha-helical part of the molecule and opening the R-D salt bridge. By reweighting the strength of solvent-peptide hydrogen bonds by adding a hydrogen bond square well potential, we can fully recover the effect of the different water models and estimate the shift in population as due to a difference in hydrogen bond-strength of about 0.4 kJ mol(-1) per hydrogen bond.
C1 [Paschek, Dietmar] Univ Rostock, Inst Chem, Abt Phys & Theoret Chem, D-18059 Rostock, Germany.
   [Day, Ryan] Lawrence Livermore Natl Lab, Livermore, CA 94551 USA.
   [Garcia, Angel E.] Rensselaer Polytech Inst, Dept Phys Appl Phys & Astron, Troy, NY 12180 USA.
RP Paschek, D (reprint author), Univ Rostock, Inst Chem, Abt Phys & Theoret Chem, Satower Str 164A, D-18059 Rostock, Germany.
EM dietmar.paschek@uni-rostock.de
RI Paschek, Dietmar/D-2949-2009
FU National Science Foundation [MCB-0543769]
FX This work has been supported by the National Science Foundation
   (MCB-0543769).
NR 57
TC 35
Z9 36
U1 0
U2 24
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1463-9076
J9 PHYS CHEM CHEM PHYS
JI Phys. Chem. Chem. Phys.
PY 2011
VL 13
IS 44
BP 19840
EP 19847
DI 10.1039/c1cp22110h
PG 8
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA 839QJ
UT WOS:000296383100020
PM 21845272
ER

PT J
AU May, RA
   Smith, RS
   Kay, BD
AF May, R. Alan
   Smith, R. Scott
   Kay, Bruce D.
TI Probing the interaction of amorphous solid water on a hydrophobic
   surface: dewetting and crystallization kinetics of ASW on carbon
   tetrachloride
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID INCIDENT COLLISION ENERGY; MOLECULAR-BEAMS; ICE FILMS; 150 K;
   MORPHOLOGY; ADSORPTION; DESORPTION; CCL4; CONFINEMENT; NUCLEATION
AB Desorption of carbon tetrachloride from beneath an amorphous solid water (ASW) overlayer is explored utilizing a combination of temperature programmed desorption and infrared spectroscopy. Otherwise inaccessible information about the dewetting and crystallization of ASW is revealed by monitoring desorption of the CCl4 underlayer. The desorption maximum of CCl4 on graphene occurs at similar to 140 K. When ASW wets the CCl4 no desorption below 140 K is observed. However, the mobility of the water molecules increases with ASW deposition temperature, leading to a thermodynamically driven dewetting of water from the hydrophobic CCl4 surface. This dewetting exposes some CCl4 to the ambient environment, allowing unhindered desorption of CCl4 below 140 K. When ASW completely covers the underlayer, desorption of CCl4 is delayed until crystallization induced cracking of the ASW overlayer opens an escape path to the surface. The subsequent rapid episodic release of CCl4 is termed a "molecular volcano''. Reflection absorption infrared spectroscopy (RAIRS) measurements indicate that the onset and duration of the molecular volcano is directly controlled by the ASW crystallization kinetics.
C1 [May, R. Alan; Smith, R. Scott; Kay, Bruce D.] Pacific NW Natl Lab, Fundamental & Computat Sci Directorate, Richland, WA 99352 USA.
RP Smith, RS (reprint author), Pacific NW Natl Lab, Fundamental & Computat Sci Directorate, Richland, WA 99352 USA.
EM Scott.Smith@pnnl.gov; Bruce.Kay@pnnl.gov
RI May, Robert/B-3188-2013; Smith, Scott/G-2310-2015
OI Smith, Scott/0000-0002-7145-1963
FU U.S. Department of Energy (DOE), Office of Basic Energy Sciences,
   Division of Chemical Sciences, Geosciences, and Biosciences; DOE's
   Office of Biological and Environmental Research; U.S. Department of
   Energy [DE-AC05-76RL01830]
FX This work was supported by the U.S. Department of Energy (DOE), Office
   of Basic Energy Sciences, Division of Chemical Sciences, Geosciences,
   and Biosciences. The research was performed using EMSL, a national
   scientific user facility sponsored by DOE's Office of Biological and
   Environmental Research and located at Pacific Northwest National
   Laboratory, which is operated by Battelle operated for the U.S.
   Department of Energy under Contract DE-AC05-76RL01830.
NR 53
TC 11
Z9 11
U1 0
U2 27
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1463-9076
J9 PHYS CHEM CHEM PHYS
JI Phys. Chem. Chem. Phys.
PY 2011
VL 13
IS 44
BP 19848
EP 19855
DI 10.1039/c1cp21855g
PG 8
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA 839QJ
UT WOS:000296383100021
PM 21881656
ER

PT J
AU McGrath, MJ
   Kuo, IFW
   Siepmann, JI
AF McGrath, Matthew J.
   Kuo, I. -Feng William
   Siepmann, J. Ilja
TI Liquid structures of water, methanol, and hydrogen fluoride at ambient
   conditions from first principles molecular dynamics simulations with a
   dispersion corrected density functional
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID X-RAY-DIFFRACTION; NEUTRON-DIFFRACTION; DEUTERIUM FLUORIDE;
   ROOM-TEMPERATURE; CAR-PARRINELLO; HIGH-PRESSURE; SPECTROSCOPY;
   INTERFACE; DIFFUSION; ENSEMBLE
AB Using first principles molecular dynamics simulations in the isobaric-isothermal ensemble (T = 300 K, p = 1 atm) with the Becke-Lee-Yang-Parr exchange/correlation functional and a dispersion correction due to Grimme, the hydrogen bonding networks of pure liquid water, methanol, and hydrogen fluoride are probed. Although an accurate density is found for water with this level of electronic structure theory, the average liquid densities for both hydrogen fluoride and methanol are overpredicted by 50 and 25%, respectively. The radial distribution functions indicate somewhat overstructured liquid phases for all three compounds. The number of hydrogen bonds per molecule in water is about twice as high as for methanol and hydrogen fluoride, though the ratio of cohesive energy over number of hydrogen bonds is lower for water. An analysis of the hydrogen-bonded aggregates revealed the presence of mostly linear chains in both hydrogen fluoride and methanol, with a few stable rings and chains spanning the simulation box in the case of hydrogen fluoride. Only an extremely small fraction of smaller clusters was found for water, indicating that its hydrogen bond network is significantly more extensive. A special form of water with on average about two hydrogen bonds per molecule yields a hydrogen-bonding environment significantly different from the other two compounds.
C1 [McGrath, Matthew J.] Univ Helsinki, Dept Phys, FI-00014 Helsinki, Finland.
   [Kuo, I. -Feng William] Lawrence Livermore Natl Lab, Chem Mat & Life Sci Directorate, Livermore, CA 94550 USA.
   [Siepmann, J. Ilja] Univ Minnesota, Dept Chem, Minneapolis, MN 55455 USA.
   [Siepmann, J. Ilja] Univ Minnesota, Dept Chem Engn & Mat Sci, Minneapolis, MN 55455 USA.
   [Siepmann, J. Ilja] Univ Minnesota, Chem Theory Ctr, Minneapolis, MN 55455 USA.
RP McGrath, MJ (reprint author), Kyoto Univ, Dept Biophys, Grad Sch Sci, Sakyo Ku, Kyoto 6068502, Japan.
EM mcgrath@theory.biophysics.kyoto-u.ac.jp; siepmann@umn.edu
FU National Science Foundation [CBET-0756641, OISE-0853294]; European
   Research Council [StG 257360-MOCAPAF]; U.S. Department of Energy by
   Lawrence Livermore National Laboratory [DE-AC52-07NA27344];
   Institutional Grand Challenge Award
FX Financial support from the National Science Foundation (CBET-0756641 and
   OISE-0853294) and the European Research Council (StG 257360-MOCAPAF) is
   gratefully acknowledged. Part of this research was performed under the
   auspices of the U.S. Department of Energy by Lawrence Livermore National
   Laboratory under Contract DE-AC52-07NA27344 with computing support from
   the M&IC Program and an Institutional Grand Challenge Award. Part of the
   simulations used resources provided by the Minnesota Super-computing
   Institute. Xmgrace, VMD, and the GIMP were used in preparation of the
   figures.
NR 67
TC 31
Z9 31
U1 3
U2 39
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1463-9076
EI 1463-9084
J9 PHYS CHEM CHEM PHYS
JI Phys. Chem. Chem. Phys.
PY 2011
VL 13
IS 44
BP 19943
EP 19950
DI 10.1039/c1cp21890e
PG 8
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA 839QJ
UT WOS:000296383100032
PM 21952178
ER

PT J
AU Walsh, MR
   Rainey, JD
   Lafond, PG
   Park, DH
   Beckham, GT
   Jones, MD
   Lee, KH
   Koh, CA
   Sloan, ED
   Wu, DT
   Sum, AK
AF Walsh, Matthew R.
   Rainey, J. Daniel
   Lafond, Patrick G.
   Park, Da-Hye
   Beckham, Gregg T.
   Jones, Michael D.
   Lee, Kun-Hong
   Koh, Carolyn A.
   Sloan, E. Dendy
   Wu, David T.
   Sum, Amadeu K.
TI The cages, dynamics, and structuring of incipient methane clathrate
   hydrates
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID CARBON-DIOXIDE HYDRATE; MOLECULAR-DYNAMICS; NEUTRON-DIFFRACTION;
   RAMAN-SPECTROSCOPY; CRYSTAL-GROWTH; ICE SURFACES; XE-129 NMR; GAS;
   SIMULATIONS; NUCLEATION
AB Interest in describing clathrate hydrate formation mechanisms spans multiple fields of science and technical applications. Here, we report findings from multiple molecular dynamics simulations of spontaneous methane clathrate hydrate nucleation and growth from fully demixed and disordered two-phase fluid systems of methane and water. Across a range of thermodynamic conditions and simulation geometries and sizes, a set of seven cage types comprises approximately 95% of all cages formed in the nucleated solids. This set includes the ubiquitous 5(12) cage, the 5(12)6(n) subset (where n ranges from 2-4), and the 4(1)5(10)6(n) subset (where n also ranges from 2-4).
   Transformations among these cages occur via water pair insertions/removals and rotations, and may elucidate the mechanisms of solid-solid structural rearrangements observed experimentally. Some consistency is observed in the relative abundance of cages among all nucleation trajectories. 5(12) cages are always among the two most abundant cage types in the nucleated solids and are usually the most abundant cage type. In all simulations, the 5(12)6(n) cages outnumber their 4(1)5(10)6(n) counterparts with the same number of water molecules. Within these consistent features, some stochasticity is observed in certain cage ratios and in the long-range ordering of the nucleated solids. Even when comparing simulations performed at the same conditions, some trajectories yield swaths of multiple adjacent sI unit cells and long-range order over 5 nm, while others yield only isolated sI unit cells and little long-range order. The nucleated solids containing long-range order have higher 5(12)6(2)/5(12) and 5(12)6(3)/4(1)5(10)6(2) cage ratios when compared to systems that nucleate with little long-range order. The formation of multiple adjacent unit cells of sI hydrate at high driving forces suggests an alternative or addition to the prevailing hydrate nucleation hypotheses which involve formation through amorphous intermediates.
C1 [Walsh, Matthew R.; Rainey, J. Daniel; Lafond, Patrick G.; Park, Da-Hye; Beckham, Gregg T.; Jones, Michael D.; Koh, Carolyn A.; Sloan, E. Dendy; Wu, David T.; Sum, Amadeu K.] Colorado Sch Mines, Chem & Biol Engn Dept, Ctr Hydrate Res, Golden, CO 80401 USA.
   [Rainey, J. Daniel] Univ Arizona, Dept Aerosp & Mech Engn, Tucson, AZ 85721 USA.
   [Park, Da-Hye; Lee, Kun-Hong] POSTECH Pohang Univ Sci & Technol, Dept Chem Engn, Pohang, South Korea.
   [Beckham, Gregg T.] Natl Bioenergy Ctr, Natl Renewable Energy Lab, Golden, CO 80401 USA.
   [Wu, David T.] Colorado Sch Mines, Dept Chem, Golden, CO 80401 USA.
RP Sum, AK (reprint author), Colorado Sch Mines, Chem & Biol Engn Dept, Ctr Hydrate Res, Golden, CO 80401 USA.
EM asum@mines.edu
RI Sum, Amadeu/B-1103-2009
OI Sum, Amadeu/0000-0003-1903-4537
FU U.S. Department of Energy, Office of Basic Energy Sciences, Division of
   Materials Sciences and Engineering (DOE-BES) [DE-FG02-05ER46242]; NSF
   Materials Research Science and Engineering Center at CSM (NSF-MRSEC
   [DMR0820518]; CSM Hydrate Consortium; BP; Chevron; ConocoPhillips;
   ExxonMobil; Nalco; Petrobras; Shell; SPT Group; Statoil; Total; NSF
   [CBET-0933856]; National Renewable Energy Laboratory
FX This study was partially supported by the U.S. Department of Energy,
   Office of Basic Energy Sciences, Division of Materials Sciences and
   Engineering (DOE-BES award DE-FG02-05ER46242 for funding M. R. W.), the
   NSF Materials Research Science and Engineering Center at CSM (NSF-MRSEC
   award DMR0820518 for funding REU student, J.D.R.), and the CSM Hydrate
   Consortium (presently sponsored by BP, Chevron, ConocoPhillips,
   ExxonMobil, Nalco, Petrobras, Shell, SPT Group, Statoil, and Total). A.
   K. S. and D. T. W. were partially supported by NSF grant CBET-0933856.
   D. T. W. also acknowledges partial support from the Taiwan NSC during
   the preparation of this manuscript. The simulations were performed on
   facilities at the Golden Energy Computing Organization at the Colorado
   School of Mines using resources acquired with financial assistance from
   the NSF and the National Renewable Energy Laboratory. The authors
   recognize the contributions of Z. Aman for his help in preparing the
   figures, Dr G.J. Guo and S.N. Chakraborty for illuminating discussions,
   and V. Molinero, L. Jacobson, and V. Hugo for generously sharing their
   cage-recognition code, which was modified by D.-H. Park to recognize the
   dominant seven cage types.
NR 60
TC 47
Z9 47
U1 4
U2 59
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1463-9076
J9 PHYS CHEM CHEM PHYS
JI Phys. Chem. Chem. Phys.
PY 2011
VL 13
IS 44
BP 19951
EP 19959
DI 10.1039/c1cp21899a
PG 9
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA 839QJ
UT WOS:000296383100033
PM 21997437
ER

PT J
AU Starr, DE
   Pan, D
   Newberg, JT
   Ammann, M
   Wang, EG
   Michaelides, A
   Bluhm, H
AF Starr, D. E.
   Pan, D.
   Newberg, J. T.
   Ammann, M.
   Wang, E. G.
   Michaelides, A.
   Bluhm, H.
TI Acetone adsorption on ice investigated by X-ray spectroscopy and density
   functional theory
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID INITIO MOLECULAR-DYNAMICS; GENERALIZED GRADIENT APPROXIMATION; SURFACE
   CHEMICAL-PROPERTIES; PLANE-WAVE METHOD; WALL FLOW-TUBE;
   PHOTOELECTRON-SPECTROSCOPY; AB-INITIO; ATMOSPHERIC CHEMISTRY;
   POLYATOMIC-MOLECULES; ABSORPTION SPECTRA
AB Using a combination of X-ray photoemission and near-edge X-ray absorption spectroscopy (NEXAFS) as well as density-functional theory (DFT), we have investigated the adsorption of acetone on ice in the temperature range from 218 to 245 K. The adsorption enthalpy determined from experiment (45 kJ mol (1)) agrees well with the adsorption energy predicted by theory (41 to 44 kJ mol(-1)). Oxygen K-edge NEXAFS spectra indicate that the presence of acetone at the ice surface does not induce the formation of a pre-melted layer at temperatures up to 243 K. DFT calculations show that the energetically most favored adsorption geometry for acetone on ice is with the molecular plane almost parallel to the surface.
C1 [Michaelides, A.] UCL, London Ctr Nanotechnol, London WC1H 0AJ, England.
   [Michaelides, A.] UCL, Dept Chem, London WC1H 0AJ, England.
   [Starr, D. E.; Newberg, J. T.; Bluhm, H.] Univ Calif Berkeley, Lawrence Berkeley Lab, Div Chem Sci, Berkeley, CA 94720 USA.
   [Pan, D.] Chinese Acad Sci, Inst Phys, Beijing 100190, Peoples R China.
   [Ammann, M.] Paul Scherrer Inst, CH-5232 Villigen, Switzerland.
   [Wang, E. G.] Peking Univ, Sch Phys, Beijing 100871, Peoples R China.
RP Michaelides, A (reprint author), UCL, London Ctr Nanotechnol, Torrington Pl, London WC1H 0AJ, England.
EM angelos.michaelides@ucl.ac.uk; hbluhm@lbl.gov
RI Pan, Ding/D-9325-2011; Michaelides, Angelos/K-8727-2012; Ammann,
   Markus/E-4576-2011; Newberg, John/E-8961-2010; 
OI Pan, Ding/0000-0002-2353-0130; Ammann, Markus/0000-0001-5922-9000;
   Michaelides, Angelos/0000-0002-9169-169X
FU Office of Energy Research, Office of Basic Energy Sciences, and Chemical
   Sciences Division of the U.S. Department of Energy [DE-AC02-05CH11231];
   Office of Science, Biological and Environmental Research, Environmental
   Remediation Sciences Division (ERSD), U.S. Department of Energy
   [DE-AC02-05CH11231]; National Science Foundation [ANT-1019347]; NSFC;
   Thomas Young Centre; EURYI scheme; EPSRC [EP/F067496]; European Research
   Council
FX The Advanced Light Source and beamline 11.0.2 are supported by the
   Director, Office of Energy Research, Office of Basic Energy Sciences,
   and Chemical Sciences Division of the U.S. Department of Energy under
   contracts No. DE-AC02-05CH11231. This work was also supported by the
   Office of Science, Biological and Environmental Research, Environmental
   Remediation Sciences Division (ERSD), U.S. Department of Energy under
   Contract No. DE-AC02-05CH11231. J.T.N acknowledges the National Science
   Foundation for Postdoctoral Research Fellowship support under Grant No.
   ANT-1019347. D. P. and E. G. W. are supported by NSFC. D. P. is grateful
   to the Thomas Young Centre (www.thomasyoungcentre.org) for a Junior
   Research Fellowship. A. M. is supported by the EURYI scheme
   (www.esf.org/euryi), the EPSRC, and the European Research Council.
   Computational resources from the London Centre for Nanotechnology and
   UCL Research Computing are warmly acknowledged. Also via our membership
   of the UK's HPC Materials Chemistry Consortium, which is funded by EPSRC
   (EP/F067496), this work made use of the facilities of HECToR, the UK's
   national high-performance computing service.
NR 74
TC 15
Z9 15
U1 3
U2 35
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1463-9076
J9 PHYS CHEM CHEM PHYS
JI Phys. Chem. Chem. Phys.
PY 2011
VL 13
IS 44
BP 19988
EP 19996
DI 10.1039/c1cp21493d
PG 9
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA 839QJ
UT WOS:000296383100037
PM 22008902
ER

PT J
AU Hansen, N
   Harper, MR
   Green, WH
AF Hansen, N.
   Harper, M. R.
   Green, W. H.
TI High-temperature oxidation chemistry of n-butanol - experiments in
   low-pressure premixed flames and detailed kinetic modeling
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID PHOTOIONIZATION CROSS-SECTIONS; JET-STIRRED REACTOR; COMBUSTION
   CHEMISTRY; MASS-SPECTROMETRY; RADICALS; ISOMERS; ENERGY; ENOLS;
   MIXTURES; ALCOHOL
AB An automated reaction mechanism generator is used to develop a predictive, comprehensive reaction mechanism for the high-temperature oxidation chemistry of n-butanol. This new kinetic model is an advancement of an earlier model, which had been extensively tested against earlier experimental data (Harper et al., Combust. Flame, 2011, 158, 16-41). In this study, the model's predictive capabilities are improved by targeting isomer-resolved quantitative mole fraction profiles of flame species in low-pressure flames. To this end, a total of three burner-stabilized premixed flames are isomer-selectively analyzed by flame-sampling molecular-beam time-of-flight mass spectrometry using photoionization by tunable vacuum-ultraviolet synchrotron radiation. For most species, the newly developed chemical kinetic model is capable of accurately reproducing the experimental trends in these flames. The results clearly indicate that n-butanol is mainly consumed by H-atom abstraction with H, O, and OH, forming predominantly the alpha-C4H9O radical (CH3CH2CH2 center dot CHOH). Fission of C-C bonds in n-butanol is only predicted to be significant in a similar, but hotter flame studied by Osswald et al. (Combust. Flame, 2011, 158, 2-15). The water-elimination reaction to 1-butene is found to be of no importance under the premixed conditions studied here. The initially formed isomeric C4H9O radicals are predicted to further oxidize by reacting with H and O-2 or to decompose to smaller fragments via beta-scission. Enols are detected experimentally, with their importance being overpredicted by the model.
C1 [Hansen, N.] Sandia Natl Labs, Combust Res Facil, Livermore, CA 94551 USA.
   [Harper, M. R.; Green, W. H.] MIT, Dept Chem Engn, Cambridge, MA 02139 USA.
RP Hansen, N (reprint author), Sandia Natl Labs, Combust Res Facil, Livermore, CA 94551 USA.
EM nhansen@sandia.gov; whgreen@mit.edu
RI Green, William/C-9684-2012; Hansen, Nils/G-3572-2012
OI Green, William/0000-0003-2603-9694; 
FU US Department of Energy, Office of Basic Energy Sciences under the
   Energy Frontier Research Center for Combustion Science [DE-SC0001198];
   Office of Science, Office of Basic Energy Sciences, of the U.S.
   Department of Energy [DE-AC02-05CH11231]; National Nuclear Security
   Administration [DE-AC04-94-AL85000]
FX The work is supported by the US Department of Energy, Office of Basic
   Energy Sciences under the Energy Frontier Research Center for Combustion
   Science (Grant No. DE-SC0001198). The authors thank P. Osswald, K.
   Kohse-Hoinghaus, and F. Qi for sharing their unpublished (at the time)
   temperature and speciation data. The measurements are performed within
   the "Flame Team" collaboration at the Advanced Light Source (ALS),
   Lawrence Berkeley National Laboratory, Berkeley, USA, with Terrill Cool,
   Cornell University, as the principal investigator. The experiments have
   profited from the expert technical assistance of Paul Fugazzi. The
   Advanced Light Source is supported by the Director, Office of Science,
   Office of Basic Energy Sciences, of the U.S. Department of Energy under
   Contract No. DE-AC02-05CH11231. Sandia is a multiprogram laboratory
   operated by Sandia Corporation, a Lockheed Martin Company, for the
   National Nuclear Security Administration under contract
   DE-AC04-94-AL85000.
NR 56
TC 53
Z9 53
U1 6
U2 66
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1463-9076
J9 PHYS CHEM CHEM PHYS
JI Phys. Chem. Chem. Phys.
PY 2011
VL 13
IS 45
BP 20262
EP 20274
DI 10.1039/c1cp21663e
PG 13
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA 846BF
UT WOS:000296871500031
PM 21993635
ER

PT J
AU Beran, GJO
   Chronister, EL
   Daemen, LL
   Moehlig, AR
   Mueller, LJ
   Oomens, J
   Rice, A
   Santiago-Dieppa, DR
   Tham, FS
   Theel, K
   Yaghmaei, S
   Morton, TH
AF Beran, Gregory J. O.
   Chronister, Eric L.
   Daemen, Luke L.
   Moehlig, Aaron R.
   Mueller, Leonard J.
   Oomens, Jos
   Rice, Andrew
   Santiago-Dieppa, David R.
   Tham, Fook S.
   Theel, Kelly
   Yaghmaei, Sepideh
   Morton, Thomas Hellman
TI Vibrations of a chelated proton in a protonated tertiary diamine
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID DOUBLE-MINIMUM POTENTIALS; SHORT HYDROGEN-BOND; STATE N-15 NMR;
   GAS-PHASE; SOLID-STATE; BASIS-SETS; PREDISSOCIATION SPECTRA;
   INFRARED-SPECTROSCOPY; ENERGY SURFACES; DISSOCIATION
AB Vibrational spectra of the conjugate acid of Me(2)NCH(2)CH(2)CH(2)CH(2)NMe(2) (N,N,N',N'-tetramethylputrescine) have been examined in the gaseous and crystalline phases using Infrared Multiple Photon Dissociation (IRMPD) spectroscopy, Inelastic Neutron Scattering (INS), and high pressure Raman spectroscopy. A band observed near 530 cm(-1) is assigned to the asymmetric stretch of the bridging proton between the two nitrogens, based on deuterium substitution and pressure dependence. The NN distance measured by X-ray crystallography gives a good match to DFT calculations, and the experimental band position agrees with the value predicted from theory using a 2-dimensional potential energy surface. The reduced dimensionality potential energy surface, which treats the ion as though it possesses a linear NHN geometry, shows low barriers to proton transit from one nitrogen to the other, with zero point levels close to the barrier tops. In contrast, two other related systems containing strong hydrogen bonds do not exhibit the same spectroscopic signature of a low barrier hydrogen bond (LBHB). On the one hand, the IRMPD spectra of the conjugate acid ions of the amino acid N,N,N',N'-tetramethylornithine (in which the two nitrogens have different basicities) show fewer bands and no comparable isotopic shifts in the low frequency domain. On the other hand, the IRMPD spectrum of the shorter homologue Me(2)NCH(2)CH(2)CH(2)NMe(2) (N,N,N',N'-tetramethyl-1,3-propanediamine), for which the NHN bond angle deviates substantially from linearity, displays more than one band in the 1100-1400 cm(-1) domain, which vanish as a consequence of deuteration.
C1 [Beran, Gregory J. O.; Chronister, Eric L.; Moehlig, Aaron R.; Mueller, Leonard J.; Rice, Andrew; Santiago-Dieppa, David R.; Tham, Fook S.; Theel, Kelly; Yaghmaei, Sepideh; Morton, Thomas Hellman] Univ Calif Riverside, Dept Chem, Riverside, CA 92521 USA.
   [Daemen, Luke L.] Los Alamos Natl Lab, Los Alamos Neutron Sci Ctr, Los Alamos, NM 87545 USA.
   [Oomens, Jos] FOM Inst Plasmaphys Rijnhuizen, NL-3439 MN Nieuwegein, Netherlands.
   [Oomens, Jos] Univ Amsterdam, vant Hoff Inst Mol Sci, Amsterdam, Netherlands.
RP Morton, TH (reprint author), Univ Calif Riverside, Dept Chem, Riverside, CA 92521 USA.
EM morton@citrus.ucr.edu
RI Beran, Gregory/B-8684-2011; Lujan Center, LANL/G-4896-2012; Oomens,
   Jos/F-9691-2015
OI Beran, Gregory/0000-0002-2229-2580; 
FU American Chemical Society; Nederlandse Organisatie voor Wetenschappelijk
   Onderzoek (NWO); NSF [CHE-0848517, CHE-0612957, CHE-0848607]; PIRE
   [OISE-0730072]
FX The authors are grateful to Prof. Bruno Figadere for material and
   advice. We would like to acknowledge the assistance of Dr J. D. Steill,
   as well as of the FELIX staff, in particular Drs A. F. G. van der Meer
   and B. Redlich. This work was supported by the Petroleum Research Fund
   of the American Chemical Society (T. H. M. and E. L. C.), by the
   Nederlandse Organisatie voor Wetenschappelijk Onderzoek (NWO), and by
   NSF Grants CHE-0848517 (T. H. M.), CHE-0612957 (E. L. C.), CHE-0848607
   (L. J. M), and the PIRE program, OISE-0730072.
NR 69
TC 8
Z9 8
U1 1
U2 15
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1463-9076
J9 PHYS CHEM CHEM PHYS
JI Phys. Chem. Chem. Phys.
PY 2011
VL 13
IS 45
BP 20380
EP 20392
DI 10.1039/c1cp22065a
PG 13
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA 846BF
UT WOS:000296871500044
PM 21993532
ER

PT J
AU Goulay, F
   Soorkia, S
   Meloni, G
   Osborn, DL
   Taatjes, CA
   Leone, SR
AF Goulay, Fabien
   Soorkia, Satchin
   Meloni, Giovanni
   Osborn, David L.
   Taatjes, Craig A.
   Leone, Stephen R.
TI Detection of pentatetraene by reaction of the ethynyl radical (C2H) with
   allene (CH2=C=CH2) at room temperature
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID PHOTOIONIZATION MASS-SPECTROMETRY; SET MODEL CHEMISTRY; FUEL-RICH
   FLAMES; TITANS ATMOSPHERE; RATE COEFFICIENTS; HAZE FORMATION;
   UNSATURATED-HYDROCARBONS; COUPLING PHOTOCHEMISTRY; CHEMICAL-DYNAMICS;
   PRODUCT DETECTION
AB The reaction of ethynyl radical (C2H) with allene (C3H4) at room temperature is investigated using an improved synchrotron multiplexed photoionization mass spectrometer (MPIMS) coupled to tunable vacuum ultraviolet (VUV) synchrotron radiation from the Advanced Light Source at the Lawrence Berkeley National Laboratory (LBNL). The orthogonal-accelerated time-of-flight mass spectrometer (OA-TOF) compared to the magnetic sector mass spectrometer used in a previous investigation of the title reaction (Phys. Chem. Chem. Phys., 2007, 9, 4291) enables more sensitive and selective detection of low-yield isomeric products. The C5H4 isomer with the lowest ionization energy, pentatetraene, is now identified as a product of the reaction. Pentatetraene is predicted to be formed based on recent ab initio/RRKM calculations (Phys. Chem. Chem. Phys., 2010, 12, 2606) on the C5H5 potential energy surface. However, the computed branching fraction for pentatetraene is predicted to be five times higher than that for methyldiacetylene, whereas experimentally the branching fraction of pentatetraene is observed to be small compared to that of methyldiacetylene. Although H-atom assisted isomerization of the products can affect isomer distribution measurements, isomerization has a negligible effect in this case. The kinetic behavior of the several C5H4 isomers is identical, as obtained by time-dependent photoionization spectra. Even for high allene concentrations (and hence higher H-atom concentrations) no decay of the pentatetraene fraction is observed, indicating that H-assisted isomerization of pentatetraene to methyldiacetylene does not account for the difference between the experimental data and the theoretical branching ratios.
C1 [Goulay, Fabien; Soorkia, Satchin; Leone, Stephen R.] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.
   [Meloni, Giovanni] Univ San Francisco, Dept Chem, San Francisco, CA 94117 USA.
   [Osborn, David L.; Taatjes, Craig A.] Sandia Natl Labs, Combust Res Facil, Livermore, CA 94551 USA.
   [Leone, Stephen R.] Univ Calif Berkeley, Lawrence Berkeley Lab, Div Chem Sci, Berkeley, CA 94720 USA.
   [Leone, Stephen R.] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA.
RP Goulay, F (reprint author), W Virginia Univ, Dept Chem, Morgantown, WV 26506 USA.
EM Fabien.goulay@mail.wvu.edu; srl@berkeley.edu
FU National Aeronautics and Space Administration [NNX09AB60G]; Office of
   Science, Office of Basic Energy Sciences of the U.S. Department of
   Energy at Lawrence Berkeley National Laboratory [DE-AC02-05CH11231];
   Division of Chemical Sciences, Geosciences, and Biosciences, the Office
   of Basic Energy Sciences, the U.S. Department of Energy; National
   Nuclear Security Administration [DE-AC04-94-AL85000]
FX The National Aeronautics and Space Administration (Grant No. NNX09AB60G)
   is acknowledged for support of personnel (F.G., S.S.) for this work. The
   Advanced Light Source and Chemical Sciences Division (S.R.L) are
   supported by the Director, Office of Science, Office of Basic Energy
   Sciences of the U.S. Department of Energy under Contract No.
   DE-AC02-05CH11231 at Lawrence Berkeley National Laboratory.; Sandia
   authors and instrumentation for this research are funded by the Division
   of Chemical Sciences, Geosciences, and Biosciences, the Office of Basic
   Energy Sciences, the U.S. Department of Energy. Sandia is a
   multi-program laboratory operated by Sandia Corporation, a Lockheed
   Martin Company, for the National Nuclear Security Administration under
   contract DE-AC04-94-AL85000 (D.L.O, C.A.T). We thank Mr Howard Johnsen
   for technical support.
NR 51
TC 7
Z9 7
U1 2
U2 24
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1463-9076
EI 1463-9084
J9 PHYS CHEM CHEM PHYS
JI Phys. Chem. Chem. Phys.
PY 2011
VL 13
IS 46
BP 20820
EP 20827
DI 10.1039/c1cp22609f
PG 8
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA 848RN
UT WOS:000297071400036
PM 22002654
ER

PT J
AU Yang, XL
   Kiefer, JH
   Tranter, RS
AF Yang, Xueliang
   Kiefer, John H.
   Tranter, Robert S.
TI Thermal dissociation of ethylene glycol vinyl ether
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID REFLECTED SHOCK-TUBE; RATE COEFFICIENTS; TRANSITION-STATE; RATE
   CONSTANTS; DECOMPOSITION; RADICALS; ACETALDEHYDE; OXIDATION; OH;
   COMBUSTION
AB The pyrolysis of ethylene glycol vinyl ether (EGVE), an initial product of 1,4-dioxane dissociation, was examined in a diaphragmless shock tube (DFST) using laser schlieren densitometry (LS) at 57 +/- 2 and 122 +/- 3 Torr over 1200-1800 K. DFST/time-of-flight mass spectrometry experiments were also performed to identify reaction products. EGVE was found to dissociate via two channels: (1) a molecular H atom transfer/C-O scission to produce C2H3OH and CH3CHO, and (2) a radical channel involving C-O bond fission generating center dot CH2CH2OH and center dot CH2CHO radicals, with the second channel being strongly dominant over the entire experimental range. A reaction mechanism was constructed for the pyrolysis of EGVE which simulates the LS profiles very well over the full experimental range. The decomposition of EGVE is clearly well into the falloff region for these conditions, and a Gorin model RRKM fit was obtained for the dominant radical channel. The results are in good agreement with the experimental data and suggest the following rate coefficient expressions: k(2,infinity) N = (6.71 +/- 2.6) x 10(27) x T(-3.21)exp(-35512/T) s(-1); k(2)(120 Torr) = (1.23 +/- 0.5) x 10(92) x T(-22.87)exp(-48 248/T) s(-1); k(2)(60 Torr) = (2.59 +/- 1.0) x 10(88) x T(-21.96)exp(-46283/T) s(-1).
C1 [Yang, Xueliang; Tranter, Robert S.] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA.
   [Kiefer, John H.] Univ Illinois, Dept Chem Engn, Chicago, IL 60607 USA.
RP Tranter, RS (reprint author), Argonne Natl Lab, Chem Sci & Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA.
EM Tranter@anl.gov
RI Yang, Xueliang/D-8983-2011
FU Office of Basic Energy Sciences, Division of Chemical Sciences,
   Geosciences, and Biosciences, U.S. Department of Energy
   [DE-AC02-06CH11357]
FX This work was performed under the auspices of the Office of Basic Energy
   Sciences, Division of Chemical Sciences, Geosciences, and Biosciences,
   U.S. Department of Energy, under contract number DE-AC02-06CH11357.
NR 40
TC 1
Z9 1
U1 0
U2 12
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1463-9076
J9 PHYS CHEM CHEM PHYS
JI Phys. Chem. Chem. Phys.
PY 2011
VL 13
IS 48
BP 21288
EP 21300
DI 10.1039/c1cp21073d
PG 13
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA 855JM
UT WOS:000297560200013
PM 22024976
ER

PT J
AU Liao, C
   Shao, N
   Han, KS
   Sun, XG
   Jiang, DE
   Hagaman, EW
   Dai, S
AF Liao, Chen
   Shao, Nan
   Han, Kee Sung
   Sun, Xiao-Guang
   Jiang, De-En
   Hagaman, Edward W.
   Dai, Sheng
TI Physicochemical properties of imidazolium-derived ionic liquids with
   different C-2 substitutions
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID TEMPERATURE MOLTEN-SALTS; SOLAR-CELL; BATTERIES; ELECTROLYTES;
   DIFFUSION; STABILITY; VISCOSITY; ADDITIVES; EXCHANGE; DENSITY
AB Five room temperature ionic liquids based on C-2 substituted imidazolium cations and bis(trifluoromethanesulfonyl)imide (TFSI) anions were synthesized and their physicochemical properties: thermal property, density, viscosity, ionic conductivity, self-diffusion coefficients, and electrochemical stability, were systematically investigated. The temperature dependence of both viscosity and ionic conductivities of these ionic liquids can be described by the Vogel-Fulcher-Tamman (VFT) equation. Compared with the reference, 1-propyl-3-methylimidazolium bis(trifluoromethanesulfonyl) imide, the introduction of functional groups at the C-2 position generally increased the viscosity and lowered the ionic conductivity. The introduction of an ether group (-CH(2)OCH(2)CH(2)CH(2)CH(3)) at the C-2 position not only enhanced the reduction stability of the ionic liquids but also exhibited the lowest solid electrolyte interfacial resistance (R(SEI)). In contrast, the introduction of a cyano group (-CN) at the C-2 position not only decreased the reduction stability but also adversely increased the SEI resistance. The effect of the C-2 substitution on the reduction stability was explained by the change in the energy level of the lowest unoccupied molecular orbital. The self-diffusion coefficients (D) of each ion were measured by pulsed field gradient nuclear magnetic resonance (PFG-NMR). The lithium transference number (t(Li)) of 0.5 M LiTFSI/IL solutions calculated from the self-diffusion coefficients was in the range of 0.04 to 0.09.
C1 [Liao, Chen; Shao, Nan; Han, Kee Sung; Sun, Xiao-Guang; Jiang, De-En; Hagaman, Edward W.; Dai, Sheng] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA.
   [Dai, Sheng] Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA.
RP Sun, XG (reprint author), Oak Ridge Natl Lab, Div Chem Sci, 1 Bethel Valley Rd, Oak Ridge, TN 37831 USA.
EM sunx@ornl.gov; dais@ornl.gov
RI liao, chen/E-3755-2012; Jiang, De-en/D-9529-2011; Dai,
   Sheng/K-8411-2015; 
OI liao, chen/0000-0001-5168-6493; Jiang, De-en/0000-0001-5167-0731; Dai,
   Sheng/0000-0002-8046-3931; Han, Kee Sung/0000-0002-3535-1818
FU U.S. Department of Energy's Office of Basic Energy Science, Division of
   Materials Sciences and Engineering with UT-Battelle, LLC; Office of
   Science of the U.S. Department of Energy [DE-AC02-05CH11231]
FX This research was supported by the U.S. Department of Energy's Office of
   Basic Energy Science, Division of Materials Sciences and Engineering,
   under contract with UT-Battelle, LLC. CL acknowledges Professor Robert
   C. Corcoran at University of Wyoming for helpful discussions. This
   research used resources of the National Energy Research Scientific
   Computing Center, which is supported by the Office of Science of the
   U.S. Department of Energy under Contract No. DE-AC02-05CH11231.
NR 39
TC 27
Z9 27
U1 3
U2 61
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1463-9076
J9 PHYS CHEM CHEM PHYS
JI Phys. Chem. Chem. Phys.
PY 2011
VL 13
IS 48
BP 21503
EP 21510
DI 10.1039/c1cp22375e
PG 8
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA 855JM
UT WOS:000297560200039
PM 22068150
ER

PT J
AU Valla, T
   Pan, ZH
AF Valla, Tonica
   Pan, Zhihui
BE Mikhailov, S
TI Superconductivity and Electron-Phonon Coupling in Graphite Intercalation
   Compunds
SO PHYSICS AND APPLICATIONS OF GRAPHENE - EXPERIMENTS
LA English
DT Article; Book Chapter
ID INTERLAYER STATES; SELF-ENERGY; PHOTOEMISSION; SURFACE; METAL
C1 [Valla, Tonica; Pan, Zhihui] Brookhaven Natl Lab, Condensed Matter Phys & Mat Sci Dept, Upton, NY 11973 USA.
RP Valla, T (reprint author), Brookhaven Natl Lab, Condensed Matter Phys & Mat Sci Dept, Upton, NY 11973 USA.
NR 45
TC 3
Z9 3
U1 1
U2 1
PU INTECH EUROPE
PI RIJEKA
PA JANEZA TRDINE9, RIJEKA, 51000, CROATIA
BN 978-953-307-217-3
PY 2011
BP 455
EP 470
D2 10.5772/590
PG 16
WC Physics, Applied; Physics, Condensed Matter
SC Physics
GA BC9LB
UT WOS:000356535400020
ER

PT J
AU Lu, CH
   Samper, J
   Fritz, B
   Clement, A
   Montenegro, L
AF Lu, Chuanhe
   Samper, Javier
   Fritz, Bertrand
   Clement, Alain
   Montenegro, Luis
TI Interactions of corrosion products and bentonite: An extended
   multicomponent reactive transport model
SO PHYSICS AND CHEMISTRY OF THE EARTH
LA English
DT Article; Proceedings Paper
CT 4th International Meeting on Clays in Natural and Engineered Barriers
   for Radioactive Waste Confinement Properties
CY MAR 29-APR 01, 2010
CL Nantes, FRANCE
SP French Natl Radioactive Waste Management Agcy (Andra)
DE Canister corrosion; Bentonite; Reactive transport; Numerical model;
   Carbon-steel; Granite
ID COMPACTED BENTONITE; IRON; DIFFUSION; MEDIA; CLAY
AB Radioactive waste disposal in deep geological repositories envisages various engineered barriers such as carbon-steel canisters and compacted bentonite. Canister corrosion and the chemical interactions of corrosion products with bentonite are key reactions for the long term performance of a repository. Samper, Lu, and Montenegro (Physics and Chemistry of the Earth 2008:33S: S306-S316) reported numerical models to simulate canister corrosion and the interactions of corrosion products with bentonite for the near field of a repository in granite. Here we present an updated version of their reactive transport model which accounts for: (1) Three types of sorption sites in the bentonite; (2) Kinetically-controlled canister corrosion, (3) Kinetically-controlled magnetite precipitation; and (4) The competition effect of Ni(2+) for sorbing sites. Accounting for kinetically-controlled canister corrosion leads to a significant reduction in the corrosion rate. Uncertainties in the surface complexation reactions play a minor role in the time evolution of the computed pH in the bentonite and the granite. Computed iron concentrations, however, are very sensitive to changes in the surface complexation reactions. The apparent distribution coefficient of Fe computed with the three-site model is 10 times larger than that obtained with a single-site model. The concentration of dissolved Fe computed with kinetic magnetite precipitation is smaller than that obtained with magnetite precipitation at local equilibrium. The largest difference in the concentration of dissolved Fe occurs after 3 x 10(4) years. The competition of Ni(2+) for sorption sites affects significantly the chemical evolution of the bentonite porewater. The sorption of Ni(2+) on bentonite releases protons and therefore the pH in the bentonite is smaller than that computed without Ni(2+) transport. The sorption of Ni(2+) leads to a decrease of the concentration of sorbed Fe and an increase of the concentration of dissolved Fe in the bentonite porewater for t < 10(5) years. (C) 2011 Elsevier Ltd. All rights reserved.
C1 [Lu, Chuanhe; Samper, Javier; Montenegro, Luis] Univ A Coruna, ETS Ingn Caminos, La Coruna 15071, Spain.
   [Fritz, Bertrand; Clement, Alain] Univ Strasbourg EOST, Lab Hydrol & Geochim Strasbourg, CNRS, F-67084 Strasbourg, France.
   [Lu, Chuanhe] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA.
RP Samper, J (reprint author), Univ A Coruna, ETS Ingn Caminos, La Coruna 15071, Spain.
EM jsamper@udc.es; bfritz@unistra.fr
RI Samper, Javier /F-7311-2016; Montenegro, Luis/G-1195-2016
OI Samper, Javier /0000-0002-9532-8433; 
NR 34
TC 11
Z9 12
U1 1
U2 20
PU PERGAMON-ELSEVIER SCIENCE LTD
PI OXFORD
PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND
SN 1474-7065
J9 PHYS CHEM EARTH
JI Phys. Chem. Earth
PY 2011
VL 36
IS 17-18
SI SI
BP 1661
EP 1668
DI 10.1016/j.pce.2011.07.013
PG 8
WC Geosciences, Multidisciplinary; Meteorology & Atmospheric Sciences;
   Water Resources
SC Geology; Meteorology & Atmospheric Sciences; Water Resources
GA 877PU
UT WOS:000299195200025
ER

PT J
AU Samper, J
   Naves, A
   Lu, CH
   Li, YM
   Fritz, B
   Clement, A
AF Samper, Javier
   Naves, Acacia
   Lu, Chuanhe
   Li, Yanmei
   Fritz, Bertrand
   Clement, Alain
TI Conceptual and numerical models of solute diffusion around a HLW
   repository in clay
SO PHYSICS AND CHEMISTRY OF THE EARTH
LA English
DT Article; Proceedings Paper
CT 4th International Meeting on Clays in Natural and Engineered Barriers
   for Radioactive Waste Confinement Properties
CY MAR 29-APR 01, 2010
CL Nantes, FRANCE
SP French Natl Radioactive Waste Management Agcy (Andra)
DE Solute diffusion; Callovo-Oxfordian clay; Numerical model
ID REACTIVE TRANSPORT MODEL; BENTONITE; SORPTION
AB Reactive transport models have been used to simulate solute diffusion, canister corrosion, interactions of the corrosion products with the bentonite and the long-term hydrochemical evolution of porewater composition around radioactive waste repositories. Such models usually rely on simplifications of the geometry and dimensionality of the problem. Detailed three-dimensional flow and transport models, on the other hand, are used which often oversimplify the geochemical reactions. There is a clear need to identify which simplifications and assumptions are admissible. Here we present conceptual and numerical models of radionuclide diffusion and sorption around a HLW repository in clay according to the French reference concept. Models of increasing dimensionality have been performed for: (1) 11) transport perpendicular to the axes of the disposal cells; (2) 1D axisymmetric transport around disposal cells for bounded and unbounded domains; (3) 2D transport through vertical planes; and (4) 1D vertical transport from the disposal cells into the overlying Oxfordian formation. Model results are compared for simulation times up to 10(6) years and for the following radionuclides and tracers: tritium, HTO, which is treated here as an ideal and conservative tracer, Cl-36(-) which experiences anion exclusion, Cs-133(+) which sorbs moderately and U-238 (IV) which shows a strong sorption capacity. Radionuclides are released into the disposal cell either at a fixed concentration or as an instantaneous unit pulse. Model results indicate that the 1D unbounded model is always acceptable for U-238 (IV) and is valid for (CS+)-C-133 for t < 10(4) years. It is valid for HTO and Cl-36(-) only for t < 10(3) years. These conclusions hold true for both release modes. Computed concentrations with the 1D parallel and the 1D axisymmetric models are significantly different. Inasmuch as solute diffusion in a radioactive waste repository is expected to show radial symmetry around the cells, the use of the axisymmetric model is strongly recommended for the long-term modeling of radionuclide migration from the repository. The 1D vertical model is valid only for conservative radionuclides released instantaneously and leads always to large errors for all radionuclides for a constant concentration. (C) 2011 Elsevier Ltd. All rights reserved.
C1 [Samper, Javier; Naves, Acacia; Li, Yanmei] Univ A Coruna, ETS Ingenieros Caminos Canales & Puertos, La Coruna 15071, Spain.
   [Lu, Chuanhe] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA.
   [Fritz, Bertrand; Clement, Alain] Univ Strasbourg EOST, CNRS, Lab Hydrol & Geochim Strasbourg, F-67084 Strasbourg, France.
RP Samper, J (reprint author), Univ A Coruna, ETS Ingenieros Caminos Canales & Puertos, La Coruna 15071, Spain.
EM jsamper@udc.es; lu25@llnl.gov; bfritz@unistra.fr
RI Samper, Javier /F-7311-2016; Naves, Acacia/F-8609-2016
OI Samper, Javier /0000-0002-9532-8433; Naves, Acacia/0000-0003-1897-0884
NR 28
TC 0
Z9 0
U1 2
U2 9
PU PERGAMON-ELSEVIER SCIENCE LTD
PI OXFORD
PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND
SN 1474-7065
EI 1873-5193
J9 PHYS CHEM EARTH
JI Phys. Chem. Earth
PY 2011
VL 36
IS 17-18
SI SI
BP 1714
EP 1720
DI 10.1016/j.pce.2011.07.014
PG 7
WC Geosciences, Multidisciplinary; Meteorology & Atmospheric Sciences;
   Water Resources
SC Geology; Meteorology & Atmospheric Sciences; Water Resources
GA 877PU
UT WOS:000299195200032
ER

PT J
AU Chen, LJ
   Daughton, WS
   Lefebvre, B
   Torbert, RB
AF Chen, Li-Jen
   Daughton, William S.
   Lefebvre, Bertrand
   Torbert, Roy B.
TI The inversion layer of electric fields and electron phase-space-hole
   structure during two-dimensional collisionless magnetic reconnection
SO PHYSICS OF PLASMAS
LA English
DT Article
ID DRIVEN RECONNECTION; PARTICLE SIMULATION; OPEN SYSTEM; EVOLUTION;
   REGION; PLASMA; CODE
AB Based on two-dimensional fully kinetic simulations that resolve the electron diffusion layer in undriven collisionless magnetic reconnection with zero guide field, this paper reports the existence and evolution of an inversion layer of bipolar electric fields, its corresponding phase-space structure (an electron-hole layer), and the implication to collisionless dissipation. The inversion electric field layer is embedded in the layer of bipolar Hall electric field and extends throughout the entire length of the electron diffusion layer. The electron phase-space hole structure spontaneously arises during the explosive growth phase when there exist significant inflows into the reconnection layer, and electrons perform meandering orbits across the layer while being cyclotron-turned toward the outflow directions. The cyclotron turning of meandering electrons by the magnetic field normal to the reconnection layer is shown to be a primary factor limiting the current density in the region where the reconnection electric field is balanced by the gradient (along the current sheet normal) of the off-diagonal electron pressure-tensor. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3529365]
C1 [Chen, Li-Jen; Lefebvre, Bertrand; Torbert, Roy B.] Univ New Hampshire, Ctr Space Sci, Durham, NH 03824 USA.
   [Daughton, William S.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA.
RP Chen, LJ (reprint author), Univ New Hampshire, Ctr Space Sci, Durham, NH 03824 USA.
RI Chen, Li-Jen/C-2106-2012; Daughton, William/L-9661-2013; NASA MMS,
   Science Team/J-5393-2013
OI NASA MMS, Science Team/0000-0002-9504-5214
FU DOE [DE-FG02-07ER54941]; NSF [PHY-0903923]; NASA [NNX07A103G]
FX The research at UNH was supported in part by DOE Grant No.
   DE-FG02-07ER54941, NSF Grant No. PHY-0903923, and NASA Grant No.
   NNX07A103G.
NR 41
TC 19
Z9 19
U1 0
U2 6
PU AMER INST PHYSICS
PI MELVILLE
PA CIRCULATION & FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1,
   MELVILLE, NY 11747-4501 USA
SN 1070-664X
J9 PHYS PLASMAS
JI Phys. Plasmas
PD JAN
PY 2011
VL 18
IS 1
AR 012904
DI 10.1063/1.3529365
PG 7
WC Physics, Fluids & Plasmas
SC Physics
GA 715QW
UT WOS:000286900000034
ER

PT J
AU Volpe, L
   Batani, D
   Vauzour, B
   Nicolai, P
   Santos, JJ
   Regan, C
   Morace, A
   Dorchies, F
   Fourment, C
   Hulin, S
   Perez, F
   Baton, S
   Lancaster, K
   Galimberti, M
   Heathcote, R
   Tolley, M
   Spindloe, C
   Koester, P
   Labate, L
   Gizzi, LA
   Benedetti, C
   Sgattoni, A
   Richetta, M
   Pasley, J
   Beg, F
   Chawla, S
   Higginson, DP
   MacPhee, AG
AF Volpe, L.
   Batani, D.
   Vauzour, B.
   Nicolai, Ph.
   Santos, J. J.
   Regan, C.
   Morace, A.
   Dorchies, F.
   Fourment, C.
   Hulin, S.
   Perez, F.
   Baton, S.
   Lancaster, K.
   Galimberti, M.
   Heathcote, R.
   Tolley, M.
   Spindloe, Ch.
   Koester, P.
   Labate, L.
   Gizzi, L. A.
   Benedetti, C.
   Sgattoni, A.
   Richetta, M.
   Pasley, J.
   Beg, F.
   Chawla, S.
   Higginson, D. P.
   MacPhee, A. G.
TI Proton radiography of laser-driven imploding target in cylindrical
   geometry
SO PHYSICS OF PLASMAS
LA English
DT Article
ID MATTER
AB An experiment was done at the Rutherford Appleton Laboratory (Vulcan laser petawatt laser) to study fast electron propagation in cylindrically compressed targets, a subject of interest for fast ignition. This was performed in the framework of the experimental road map of HiPER (the European high power laser energy research facility project). In the experiment, protons accelerated by a picosecond-laser pulse were used to radiograph a 220 mu m diameter cylinder (20 mu m wall, filled with low density foam), imploded with similar to 200 J of green laser light in four symmetrically incident beams of pulse length 1 ns. Point projection proton backlighting was used to get the compression history and the stagnation time. Results are also compared to those from hard x-ray radiography. Detailed comparison with two-dimensional numerical hydrosimulations has been done using a Monte Carlo code adapted to describe multiple scattering and plasma effects. Finally we develop a simple analytical model to estimate the performance of proton radiography for given implosion conditions. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3530596]
C1 [Volpe, L.; Batani, D.] Univ Milano Bicocca, I-20126 Milan, Italy.
   [Batani, D.; Koester, P.; Labate, L.; Gizzi, L. A.] INO CNR, I-56124 Pisa, Italy.
   [Vauzour, B.; Nicolai, Ph.; Santos, J. J.; Regan, C.; Dorchies, F.; Fourment, C.; Hulin, S.] Univ Bordeaux, CELIA, CNRS, CEA, F-33405 Talence, France.
   [Morace, A.] Univ Milan, Dipartimento Fis, I-20133 Milan, Italy.
   [Perez, F.; Baton, S.] UPMC, LULI, Ecole Polytech, CNRS, F-91128 Palaiseau, France.
   [Lancaster, K.; Galimberti, M.; Heathcote, R.; Tolley, M.; Spindloe, Ch.] STFC, RAL, Didcot OX11 0QX, Oxon, England.
   [Benedetti, C.; Sgattoni, A.] Univ Bologna, I-40126 Bologna, Italy.
   [Richetta, M.] Univ Roma Tor Vergata, I-00133 Rome, Italy.
   [Pasley, J.] Univ York, Dept Phys, York YO10 5DD, N Yorkshire, England.
   [Beg, F.; Chawla, S.; Higginson, D. P.] Univ Calif San Diego, La Jolla, CA 92093 USA.
   [MacPhee, A. G.] LLNL, Livermore, CA 94550 USA.
RP Volpe, L (reprint author), Univ Milano Bicocca, Piazza Sci 3, I-20126 Milan, Italy.
RI Gizzi, Leonida/F-4782-2011; RICHETTA, MARIA/I-8513-2012; Vauzour,
   Benjamin/N-8385-2013; Morace, Alessio/C-1048-2016; Higginson,
   Drew/G-5942-2016; Brennan, Patricia/N-3922-2015; 
OI Morace, Alessio/0000-0001-8795-834X; Higginson,
   Drew/0000-0002-7699-3788; Gizzi, Leonida A./0000-0001-6572-6492
FU HiPER project; EC; MSMT; STFC
FX The authors acknowledge the support of the HiPER project and Preparatory
   Phase Funding Agencies (EC, MSMT, and STFC) in undertaking this work.
NR 25
TC 16
Z9 16
U1 3
U2 15
PU AMER INST PHYSICS
PI MELVILLE
PA CIRCULATION & FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1,
   MELVILLE, NY 11747-4501 USA
SN 1070-664X
J9 PHYS PLASMAS
JI Phys. Plasmas
PD JAN
PY 2011
VL 18
IS 1
AR 012704
DI 10.1063/1.3530596
PG 13
WC Physics, Fluids & Plasmas
SC Physics
GA 715QW
UT WOS:000286900000028
ER

PT S
AU Liao, SL
   Bakhtiari, S
   Soekmadji, H
AF Liao, Shaolin
   Bakhtiari, Sasan
   Soekmadji, Henry
GP Electromagnet Acad
TI Validity of Image Theorems under Spherical Geometry
SO PIERS 2011 MARRAKESH: PROGRESS IN ELECTROMAGNETICS RESEARCH SYMPOSIUM
SE Progress in Electromagnetics Research Symposium
LA English
DT Proceedings Paper
CT Progress in Electromagnetics Research Symposium (PIERS)
CY MAR 20-23, 2011
CL Marrakesh, MOROCCO
SP EPL, CST, DIRECTEVENT, CNRS, SUPELEC, Univ Paris W, Natl Univ Singapore, Univ Elect Sci & Technol China, Zhejiang Univ, Lab Genie Electrique Paris, Energy, Mech & Electromagnet Lab, Zhejiang Univ, Electromagnet Acad
AB This paper deals with different image theorems, i.e., Loves equivalence principle, the induction equivalence principle and the physical optics equivalence principle, in the spherical geometry. The deviation of image theorem approximation is quantified by comparing the modal expansion coefficients between the electromagnetic field obtained from the image approximation and the exact electromagnetic field for the spherical geometry. Two different methods, i.e., the vector potential method through the spherical addition theorem and the dyadic Greens function method, are used to do the analysis. Applications of the spherical imaging theorems include metal mirror design and other electrically-large object scattering.
C1 [Liao, Shaolin; Bakhtiari, Sasan] Argonne Natl Lab, Argonne, IL 60439 USA.
   [Soekmadji, Henry] Hamilton Sunstrand, Hamilton, NY USA.
RP Liao, SL (reprint author), Argonne Natl Lab, Argonne, IL 60439 USA.
NR 6
TC 0
Z9 0
U1 0
U2 0
PU ELECTROMAGNETICS ACAD
PI CAMBRIDGE
PA 777 CONCORD AVENUE, STE 207, CAMBRIDGE, MA 02138 USA
SN 1559-9450
BN 978-1-934142-16-5
J9 PR ELECTROMAGN RES S
PY 2011
BP 680
EP 684
PG 5
WC Engineering, Electrical & Electronic; Physics, Applied
SC Engineering; Physics
GA BA1GN
UT WOS:000332513000150
ER

PT S
AU Sakuragi, Y
   Norholm, MHH
   Scheller, HV
AF Sakuragi, Yumiko
   Norholm, Morten H. H.
   Scheller, Henrik V.
BE Popper, ZA
TI Visual Mapping of Cell Wall Biosynthesis
SO PLANT CELL WALL: METHODS AND PROTOCOLS
SE Methods in Molecular Biology
LA English
DT Article; Book Chapter
DE Bioimaging; Cell wall biosynthesis; Uracil-excision cloning; Bimolecular
   fluorescence complementation; Protein-protein interaction; Subcellular
   localization; Glycosyltransferase; Pectin
ID FLUORESCENCE COMPLEMENTATION; COMPLEX-FORMATION; ARABIDOPSIS; PECTIN;
   PROTEINS; PLANTS; POLYSACCHARIDES; IDENTIFICATION; VISUALIZATION;
   CLONING
AB Biosynthesis of pectin and hemicelluloses occurs in the Golgi apparatus and is thought to involve spatial regulations and complex formation of biosynthetic enzymes and proteins. We have demonstrated that a combination of heterologous expression of recombinant proteins tagged with fluorescent proteins and live cell imaging with confocal laser scanning microscopy (CLSM) allows efficient visualization of biosynthetic enzymes and proteins in subcellular compartments. We have also successfully utilized bimolecular fluorescence complementation (BiFC) for in situ visualization of protein protein interactions of pectin biosynthetic enzymes and for the determination of their membrane topology in the Golgi apparatus.
C1 [Sakuragi, Yumiko; Norholm, Morten H. H.] Univ Copenhagen, Dept Plant Biol & Biotechnol, Copenhagen, Denmark.
   [Scheller, Henrik V.] Lawrence Livermore Natl Lab, Feedstocks Div, Joint Bioenergy Inst, Emeryville, CA USA.
RP Sakuragi, Y (reprint author), Univ Copenhagen, Dept Plant Biol & Biotechnol, Copenhagen, Denmark.
OI Sakuragi, Yumiko/0000-0002-9405-5197; Scheller,
   Henrik/0000-0002-6702-3560
NR 26
TC 7
Z9 7
U1 0
U2 8
PU HUMANA PRESS INC
PI TOTOWA
PA 999 RIVERVIEW DR, STE 208, TOTOWA, NJ 07512-1165 USA
SN 1064-3745
BN 978-1-61779-007-2
J9 METHODS MOL BIOL
JI Methods Mol. Biol.
PY 2011
VL 715
BP 153
EP 167
DI 10.1007/978-1-61779-008-9_11
D2 10.1007/978-1-61779-008-9
PG 15
WC Biochemical Research Methods; Biochemistry & Molecular Biology; Plant
   Sciences
SC Biochemistry & Molecular Biology; Plant Sciences
GA BTF79
UT WOS:000286843500012
PM 21222083
ER

PT J
AU Joshi, HJ
   Hirsch-Hoffmann, M
   Baerenfaller, K
   Gruissem, W
   Baginsky, S
   Schmidt, R
   Schulze, WX
   Sun, Q
   van Wijk, KJ
   Egelhofer, V
   Wienkoop, S
   Weckwerth, W
   Bruley, C
   Rolland, N
   Toyoda, T
   Nakagami, H
   Jones, AM
   Briggs, SP
   Castleden, I
   Tanz, SK
   Millar, AH
   Heazlewood, JL
AF Joshi, Hiren J.
   Hirsch-Hoffmann, Matthias
   Baerenfaller, Katja
   Gruissem, Wilhelm
   Baginsky, Sacha
   Schmidt, Robert
   Schulze, Waltraud X.
   Sun, Qi
   van Wijk, Klaas J.
   Egelhofer, Volker
   Wienkoop, Stefanie
   Weckwerth, Wolfram
   Bruley, Christophe
   Rolland, Norbert
   Toyoda, Tetsuro
   Nakagami, Hirofumi
   Jones, Alexandra M.
   Briggs, Steven P.
   Castleden, Ian
   Tanz, Sandra K.
   Millar, A. Harvey
   Heazlewood, Joshua L.
TI MASCP Gator: An Aggregation Portal for the Visualization of Arabidopsis
   Proteomics Data
SO PLANT PHYSIOLOGY
LA English
DT Article
ID PLASMA-MEMBRANE PROTEINS; PHOSPHORYLATION SITES; PHOSPHOPROTEOMIC
   ANALYSIS; QUANTITATIVE-ANALYSIS; SIGNAL-TRANSDUCTION; PLANT PROTEOMICS;
   THALIANA; REVEALS; IDENTIFICATION; RESOURCE
AB Joint BioEnergy Institute, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (H.J.J., J.L.H.); Department of Biology, Eidgenossisch Technische Hochschule Zurich, CH-8092 Zurich, Switzerland (M. H.-H., K. B., W. G.); Institute of Biochemistry and Biotechnology, Martin-Luther-University Halle-Wittenberg, 06120 Halle (Saale), Germany (S. B.); Max-Planck Institute for Molecular Plant Physiology, 14476 Potsdam-Golm, Germany (R. S., W. X. S.); Department of Plant Biology, Cornell University, Ithaca, New York 14853 (Q. S., K.J.v.W.); Molecular Systems Biology, University of Vienna, 1090 Vienna, Austria (V. E., S. W., W. W.); Institut National de la Sante et de la Recherche Medicale, Laboratoire d'Etude de la Dynamique des Proteomes, U880, F-38000 Grenoble, France (C. B.); Commissariat a l'Energie Atomique et aux Energies Alternatives, Direction des Sciences du Vivant, Institut de Recherches en Technologies et Sciences pour le Vivant, F-38000 Grenoble, France (C.B., N.R.); Universite Joseph Fourier, F-38000 Grenoble, France (C. B., N.R.); CNRS, Laboratoire de Physiologie Cellulaire Vegetale, UMR5168, F-38000 Grenoble, France (N.R.); INRA, UMR1200, F-38000 Grenoble, France (N.R.); RIKEN Plant Science Center and RIKEN Bioinformatics and Systems Engineering Division, Tsurumi-ku, Yokohama 230-0045, Japan (T.T., H.N.); The Sainsbury Laboratory, John Innes Centre, Norwich Research Park, Norwich NR4 7UH, United Kingdom (A.M.J.); Division of Biology, University of California San Diego, La Jolla, California 92093 (S.P.B.); and Centre of Excellence for Computational Systems Biology (I.C.) and Australian Research Council Centre of Excellence in Plant Energy Biology and Centre for Comparative Analysis of Biomolecular Networks (I.C., S.K.T., A.H.M.), University of Western Australia, Crawley 6009, Western Australia, Australia
C1 [Joshi, Hiren J.; Heazlewood, Joshua L.] Univ Calif Berkeley, Lawrence Berkeley Lab, Joint BioEnergy Inst, Berkeley, CA 94720 USA.
   [Hirsch-Hoffmann, Matthias; Baerenfaller, Katja; Gruissem, Wilhelm] ETH, Dept Biol, CH-8092 Zurich, Switzerland.
   [Baginsky, Sacha] Univ Halle Wittenberg, Inst Biochem & Biotechnol, D-06120 Halle, Saale, Germany.
   [Schmidt, Robert; Schulze, Waltraud X.] Max Planck Inst Mol Plant Physiol, D-14476 Potsdam, Germany.
   [Sun, Qi; van Wijk, Klaas J.] Cornell Univ, Dept Plant Biol, Ithaca, NY 14853 USA.
   [Egelhofer, Volker; Wienkoop, Stefanie; Weckwerth, Wolfram] Univ Vienna, A-1090 Vienna, Austria.
   [Bruley, Christophe] Inst Natl Sante & Rech Med, Lab Etude Dynam Proteomes, U880, F-38000 Grenoble, France.
   [Bruley, Christophe; Rolland, Norbert] Inst Rech Technol & Sci Vivant, Direct Sci Vivant, Commissariat Energie Atom & Energies Alternat, F-38000 Grenoble, France.
   [Bruley, Christophe; Rolland, Norbert] Univ Grenoble 1, F-38000 Grenoble, France.
   [Rolland, Norbert] CNRS, Lab Physiol Cellulaire Vegetale, UMR5168, F-38000 Grenoble, France.
   [Rolland, Norbert] INRA, UMR1200, F-38000 Grenoble, France.
   [Toyoda, Tetsuro; Nakagami, Hirofumi] RIKEN Bioinformat & Syst Engn Div, Tsurumi Ku, Yokohama, Kanagawa 2300045, Japan.
   [Toyoda, Tetsuro; Nakagami, Hirofumi] RIKEN Plant Sci Ctr, Yokohama, Kanagawa 2300045, Japan.
   [Jones, Alexandra M.] John Innes Ctr, Sainsbury Lab, Norwich NR4 7UH, Norfolk, England.
   [Briggs, Steven P.] Univ Calif San Diego, Div Biol, La Jolla, CA 92093 USA.
   [Castleden, Ian] Univ Western Australia, Ctr Excellence Computat Syst Biol, Crawley, WA 6009, Australia.
   [Castleden, Ian; Tanz, Sandra K.; Millar, A. Harvey] Univ Western Australia, Australian Res Council Ctr Excellence Plant Energ, Crawley, WA 6009, Australia.
   [Castleden, Ian; Tanz, Sandra K.; Millar, A. Harvey] Univ Western Australia, Ctr Comparat Anal Biomol Networks, Crawley, WA 6009, Australia.
RP Heazlewood, JL (reprint author), Univ Calif Berkeley, Lawrence Berkeley Lab, Joint BioEnergy Inst, Berkeley, CA 94720 USA.
EM jlheazlewood@lbl.gov
RI Jones, Alexandra/B-5227-2009; Heazlewood, Joshua/A-2554-2008; Tanz,
   Sandra/C-2686-2011; Nakagami, Hirofumi/A-4122-2011; Millar, A.
   Harvey/A-5452-2008; Schulze, Waltraud/E-9800-2011; Rolland,
   Norbert/B-4405-2012; Egelhofer, Volker/B-9988-2014; Wienkoop,
   Stefanie/H-7509-2014; Baerenfaller, Katja/D-8799-2017
OI Tanz, Sandra/0000-0002-0632-4095; Hirsch-Hoffmann,
   Matthias/0000-0002-4802-754X; Jones, Alexandra/0000-0003-2571-8708;
   Heazlewood, Joshua/0000-0002-2080-3826; Nakagami,
   Hirofumi/0000-0003-2569-7062; Millar, A. Harvey/0000-0001-9679-1473;
   Schulze, Waltraud/0000-0001-9957-7245; Rolland,
   Norbert/0000-0003-1959-6636; Egelhofer, Volker/0000-0003-2109-941X;
   Wienkoop, Stefanie/0000-0003-3575-813X; Baerenfaller,
   Katja/0000-0002-1904-9440
FU U.S. Department of Energy, Office of Science, Office of Biological and
   Environmental Research [DE-AC02-05CH11231]; AGRON-OMICS
   [LSHG-CT-2006-037704]; Australian Research Council; Australian Research
   Council Centre of Excellence in Plant Energy Biology; Ministry of
   Education, Culture, Sports, Science and Technology [21770059]
FX This work was part of the Department of Energy Joint BioEnergy Institute
   supported by the U.S. Department of Energy, Office of Science, Office of
   Biological and Environmental Research, through contract number
   DE-AC02-05CH11231 between Lawrence Berkeley National Laboratory and the
   U. S. Department of Energy. The Eidgenossisch Technische Hochschule
   AtProteome database was supported by the 6th European Framework Project
   AGRON-OMICS (contract no. LSHG-CT-2006-037704 to W.G.). A. H. M. was
   supported by the Australian Research Council as an Australian
   Professorial Fellow and by the Australian Research Council Centre of
   Excellence in Plant Energy Biology. H.N. was supported by the Ministry
   of Education, Culture, Sports, Science and Technology (Grant-in-Aid for
   Scientific Research no. 21770059).
NR 68
TC 45
Z9 46
U1 1
U2 13
PU AMER SOC PLANT BIOLOGISTS
PI ROCKVILLE
PA 15501 MONONA DRIVE, ROCKVILLE, MD 20855 USA
SN 0032-0889
J9 PLANT PHYSIOL
JI Plant Physiol.
PD JAN
PY 2011
VL 155
IS 1
BP 259
EP 270
DI 10.1104/pp.110.168195
PG 12
WC Plant Sciences
SC Plant Sciences
GA 701QV
UT WOS:000285838300027
PM 21075962
ER

PT J
AU Banuelos, GS
   Fakra, SC
   Walse, SS
   Marcus, MA
   Yang, SI
   Pickering, IJ
   Pilon-Smits, EAH
   Freeman, JL
AF Banuelos, Gary S.
   Fakra, Sirine C.
   Walse, Spencer S.
   Marcus, Matthew A.
   Yang, Soo In
   Pickering, Ingrid J.
   Pilon-Smits, Elizabeth A. H.
   Freeman, John L.
TI Selenium Accumulation, Distribution, and Speciation in Spineless Prickly
   Pear Cactus: A Drought- and Salt-Tolerant, Selenium-Enriched
   Nutraceutical Fruit Crop for Biofortified Foods
SO PLANT PHYSIOLOGY
LA English
DT Article
ID OPUNTIA-FICUS-INDICA; RAY-ABSORPTION SPECTROSCOPY; AMINO-ACIDS;
   NEPTUNIA-AMPLEXICAULIS; ASTRAGALUS-BISULCATUS; ARABIDOPSIS-THALIANA;
   STANLEYA-PINNATA; HUMAN HEALTH; ICP-MS; PLANTS
AB The organ-specific accumulation, spatial distribution, and chemical speciation of selenium (Se) were previously unknown for any species of cactus. We investigated Se in Opuntia ficus-indica using inductively coupled plasma mass spectrometry, microfocused x-ray fluorescence elemental and chemical mapping (mu XRF), Se K-edge x-ray absorption near-edge structure (XANES) spectroscopy, and liquid chromatography-mass spectrometry (LC-MS). mu XRF showed Se concentrated inside small conic, vestigial leaves (cladode tips), the cladode vasculature, and the seed embryos. Se K-edge XANES demonstrated that approximately 96% of total Se in cladode, fruit juice, fruit pulp, and seed is carbon-Se-carbon (C-Se-C). Micro and bulk XANES analysis showed that cladode tips contained both selenate and C-Se-C forms. Inductively coupled plasma mass spectrometry quantification of Se in high-performance liquid chromatography fractions followed by LC-MS structural identification showed selenocystathionine-to-selenomethionine (SeMet) ratios of 75: 25, 71: 29, and 32: 68, respectively in cladode, fruit, and seed. Enzymatic digestions and subsequent analysis confirmed that Se was mainly present in a "free" nonproteinaceous form inside cladode and fruit, while in the seed, Se was incorporated into proteins associated with lipids. mXRF chemical mapping illuminated the specific location of Se reduction and assimilation from selenate accumulated in the cladode tips into the two LC-MS-identified C-Se-C forms before they were transported into the cladode mesophyll. We conclude that Opuntia is a secondary Se-accumulating plant whose fruit and cladode contain mostly free selenocystathionine and SeMet, while seeds contain mainly SeMet in protein. When eaten, the organic Se forms in Opuntia fruit, cladode, and seed may improve health, increase Se mineral nutrition, and help prevent multiple human cancers.
C1 [Banuelos, Gary S.; Walse, Spencer S.; Freeman, John L.] ARS, USDA, Parlier, CA 93648 USA.
   [Fakra, Sirine C.; Marcus, Matthew A.] Univ Calif Berkeley, Lawrence Berkeley Lab, Adv Light Source, Berkeley, CA 94720 USA.
   [Yang, Soo In; Pickering, Ingrid J.] Univ Saskatchewan, Dept Geol Sci, Saskatoon, SK S7N 5E2, Canada.
   [Pilon-Smits, Elizabeth A. H.] Colorado State Univ, Dept Biol, Ft Collins, CO 80523 USA.
   [Freeman, John L.] Calif State Univ Fresno, Ctr Irrigat Technol, Fresno, CA 93740 USA.
RP Banuelos, GS (reprint author), ARS, USDA, Parlier, CA 93648 USA.
EM gary.banuelos@ars.usda.gov
RI Pickering, Ingrid/A-4547-2013; 
OI Pickering, Ingrid/0000-0002-0936-2994
FU California State University Fresno Agricultural Research Initiative;
   California Department of Water Resources; Office of Science, Basic
   Energy Sciences, Division of Materials Science of the U.S. Department of
   Energy [DE-AC02-05CH11231]; Natural Sciences and Engineering Research
   Council of Canada; Canadian Institutes of Health Research; U.S.
   Department of Energy, Office of Biological and Environmental Research;
   National Institutes of Health, National Center for Research Resources
FX This work was supported by grants from the California State University
   Fresno Agricultural Research Initiative and the California Department of
   Water Resources. The Lawrence Berkeley Laboratory Advanced Light Source
   is supported by the Office of Science, Basic Energy Sciences, Division
   of Materials Science of the U.S. Department of Energy (grant no.
   DE-AC02-05CH11231). I.J.P. is a Canada Research Chair. S.I.Y. is funded
   by the Natural Sciences and Engineering Research Council of Canada
   (Discovery Grant) and by a Canadian Institutes of Health Research
   Training Grant in Health Research Using Synchrotron Techniques
   Fellowship. The Stanford Synchrotron Radiation Light Source is operated
   by Stanford University on behalf of the U. S. Department of Energy,
   Office of Science, Basic Energy Sciences. The Stanford Synchrotron
   Radiation Light Source Structural Molecular Biology Program is supported
   by the U.S. Department of Energy, Office of Biological and Environmental
   Research, and by the National Institutes of Health, National Center for
   Research Resources, Biomedical Technology Program.
NR 54
TC 30
Z9 33
U1 3
U2 42
PU AMER SOC PLANT BIOLOGISTS
PI ROCKVILLE
PA 15501 MONONA DRIVE, ROCKVILLE, MD 20855 USA
SN 0032-0889
EI 1532-2548
J9 PLANT PHYSIOL
JI Plant Physiol.
PD JAN
PY 2011
VL 155
IS 1
BP 315
EP 327
DI 10.1104/pp.110.162867
PG 13
WC Plant Sciences
SC Plant Sciences
GA 701QV
UT WOS:000285838300031
PM 21059825
ER

PT J
AU Guo, JJ
   Wang, SC
   Valerius, O
   Hall, H
   Zeng, QN
   Li, JF
   Weston, DJ
   Ellis, BE
   Chen, JG
AF Guo, Jianjun
   Wang, Shucai
   Valerius, Oliver
   Hall, Hardy
   Zeng, Qingning
   Li, Jian-Feng
   Weston, David J.
   Ellis, Brian E.
   Chen, Jin-Gui
TI Involvement of Arabidopsis RACK1 in Protein Translation and Its
   Regulation by Abscisic Acid
SO PLANT PHYSIOLOGY
LA English
DT Article
ID MESSENGER-RNA TRANSLATION; G-BETA-GAMMA; HETEROTRIMERIC G-PROTEINS;
   SACCHAROMYCES-CEREVISIAE; GENE-EXPRESSION; SIGNAL-TRANSDUCTION;
   INSERTIONAL MUTAGENESIS; EUKARYOTIC TRANSLATION; MESOPHYLL PROTOPLASTS;
   RIBOSOMAL-PROTEINS
AB Earlier studies have shown that RACK1 functions as a negative regulator of abscisic acid (ABA) responses in Arabidopsis (Arabidopsis thaliana), but the molecular mechanism of the action of RACK1 in these processes remains elusive. Global gene expression profiling revealed that approximately 40% of the genes affected by ABA treatment were affected in a similar manner by the rack1 mutation, supporting the view that RACK1 is an important regulator of ABA responses. On the other hand, coexpression analysis revealed that more than 80% of the genes coexpressed with RACK1 encode ribosome proteins, implying a close relationship between RACK1's function and the ribosome complex. These results implied that the regulatory role for RACK1 in ABA responses may be partially due to its putative function in protein translation, which is one of the major cellular processes that mammalian and Saccharomyces cerevisiae RACK1 is involved in. Consistently, all three Arabidopsis RACK1 homologous genes, namely RACK1A, RACK1B, and RACK1C, complemented the growth defects of the S. cerevisiae cross pathway control2/rack1 mutant. In addition, RACK1 physically interacts with Arabidopsis Eukaryotic Initiation Factor6 (eIF6), whose mammalian homolog is a key regulator of 80S ribosome assembly. Moreover, rack1 mutants displayed hypersensitivity to anisomycin, an inhibitor of protein translation, and displayed characteristics of impaired 80S functional ribosome assembly and 60S ribosomal subunit biogenesis in a ribosome profiling assay. Gene expression analysis revealed that ABA inhibits the expression of both RACK1 and eIF6. Taken together, these results suggest that RACK1 may be required for normal production of 60S and 80S ribosomes and that its action in these processes may be regulated by ABA.
C1 [Guo, Jianjun; Wang, Shucai; Hall, Hardy; Zeng, Qingning; Chen, Jin-Gui] Univ British Columbia, Dept Bot, Vancouver, BC V6T 1Z4, Canada.
   [Hall, Hardy; Zeng, Qingning; Ellis, Brian E.] Univ British Columbia, Michael Smith Labs, Vancouver, BC V6T 1Z4, Canada.
   [Guo, Jianjun; Li, Jian-Feng] Harvard Univ, Sch Med, Dept Genet, Boston, MA 02115 USA.
   [Guo, Jianjun; Li, Jian-Feng] Massachusetts Gen Hosp, Dept Mol Biol, Boston, MA 02114 USA.
   [Valerius, Oliver] Univ Gottingen, Dept Mol Microbiol & Genet, Inst Microbiol & Genet, D-37077 Gottingen, Germany.
   [Weston, David J.; Chen, Jin-Gui] Oak Ridge Natl Lab, Biosci Div, Oak Ridge, TN 37831 USA.
RP Chen, JG (reprint author), Univ British Columbia, Dept Bot, Vancouver, BC V6T 1Z4, Canada.
EM chenj@ornl.gov
RI Chen, Jin-Gui/A-4773-2011; Weston, David/A-9116-2011; Li,
   Jian-Feng/H-4307-2011; Zeng, Qingning/M-2245-2013
OI Chen, Jin-Gui/0000-0002-1752-4201; Weston, David/0000-0002-4794-9913; 
FU Natural Sciences and Engineering Research Council of Canada; Canada
   Foundation for Innovation; British Columbia Ministry of Advanced
   Education; U.S. Department of Energy [DE-AC05-00OR22725]
FX This work was supported by grants from the Natural Sciences and
   Engineering Research Council of Canada, the Canada Foundation for
   Innovation, the British Columbia Ministry of Advanced Education, and the
   Laboratory Directed Research and Development Program of Oak Ridge
   National Laboratory, managed by UT-Battelle, LLC, for the U.S.
   Department of Energy under contract number DE-AC05-00OR22725.
NR 64
TC 44
Z9 46
U1 3
U2 21
PU AMER SOC PLANT BIOLOGISTS
PI ROCKVILLE
PA 15501 MONONA DRIVE, ROCKVILLE, MD 20855 USA
SN 0032-0889
J9 PLANT PHYSIOL
JI Plant Physiol.
PD JAN
PY 2011
VL 155
IS 1
BP 370
EP 383
DI 10.1104/pp.110.160663
PG 14
WC Plant Sciences
SC Plant Sciences
GA 701QV
UT WOS:000285838300035
PM 21098678
ER

PT J
AU Chen, M
   Pukhov, A
   Yu, TP
   Sheng, ZM
AF Chen, Min
   Pukhov, Alexander
   Yu, Tong-Pu
   Sheng, Zheng-Ming
TI Radiation reaction effects on ion acceleration in laser foil interaction
SO PLASMA PHYSICS AND CONTROLLED FUSION
LA English
DT Article; Proceedings Paper
CT Laser and Plasma Accelerators Workshop
CY JUN 22-26, 2009
CL Kardamyli, GREECE
ID PLASMA
AB The radiation reaction effects on ion acceleration in laser foil interaction are investigated via analytical modeling and multi-dimensional particle-in-cell simulations. We find that the radiation effects are important in the area where some electrons move backward due to a static charge separation field at a laser intensity of 10(22) W cm(-2). Radiation reaction tends to impede these backward motions. In the optical transparency region, ion acceleration is enhanced when the radiation effects are considered.
C1 [Chen, Min; Pukhov, Alexander; Yu, Tong-Pu] Univ Dusseldorf, Inst Theoret Phys 1, D-40225 Dusseldorf, Germany.
   [Sheng, Zheng-Ming] Shanghai Jiao Tong Univ, Dept Phys, Shanghai 200240, Peoples R China.
   [Sheng, Zheng-Ming] Beijing Natl Lab Condensed Matter Phys, Inst Phys, Beijing 100080, Peoples R China.
RP Chen, M (reprint author), Univ Calif Berkeley, Lawrence Berkeley Lab, 1 Cyclotron Rd, Berkeley, CA 94720 USA.
EM MinChen@lbl.gov
RI Yu, Tong-Pu/A-2360-2011; Chen, Min/A-9955-2010; Sheng,
   Zheng-Ming/H-5371-2012; pukhov, alexander/C-8082-2016
OI Chen, Min/0000-0002-4290-9330; 
FU DFG; Alexander von Humboldt Foundation; National Nature Science
   Foundation of China [10674175, 10734130]; National Basic Research
   Program of China [2007CB815100]
FX This work is supported by the DFG programs TR18 and GRK1203. MC
   acknowledges the support by the Alexander von Humboldt Foundation and
   thanks CB Schroeder for improving the language. ZMS is supported in part
   by the National Nature Science Foundation of China (Grants No 10674175,
   10734130) and the National Basic Research Program of China (Grant No
   2007CB815100).
NR 28
TC 58
Z9 58
U1 1
U2 16
PU IOP PUBLISHING LTD
PI BRISTOL
PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND
SN 0741-3335
EI 1361-6587
J9 PLASMA PHYS CONTR F
JI Plasma Phys. Control. Fusion
PD JAN
PY 2011
VL 53
IS 1
SI SI
AR 014004
DI 10.1088/0741-3335/53/1/014004
PG 9
WC Physics, Fluids & Plasmas
SC Physics
GA 695AK
UT WOS:000285342800006
ER

PT J
AU Ding, S
   Wan, B
   Zhang, X
   Budny, RV
   Guo, Y
   McCune, D
   Xu, P
   Yang, J
   Qian, J
   Shi, Y
   Wang, F
   Kaye, SM
AF Ding, S.
   Wan, B.
   Zhang, X.
   Budny, R. V.
   Guo, Y.
   McCune, D.
   Xu, P.
   Yang, J.
   Qian, J.
   Shi, Y.
   Wang, F.
   Kaye, S. M.
TI Performance predictions of RF heated plasma in EAST
SO PLASMA PHYSICS AND CONTROLLED FUSION
LA English
DT Article; Proceedings Paper
CT Laser and Plasma Accelerators Workshop
CY JUN 22-26, 2009
CL Kardamyli, GREECE
ID TRANSPORT; TOKAMAKS; CONFINEMENT
AB Scenario development of high power L- and H-mode plasmas in the Experimental Advanced Superconducting Tokamak (EAST) tokamak is reported. The simulations use PTRANSP in combination with TSC to explore EAST plasmas with various radio frequency (RF) auxiliary heating methods, including ion cyclotron resonant heating (ICRH) and lower hybrid current drive. The GLF23 transport model is found to give a better fit to temperature measurements compared with the MMM95 and MMM08 models. A series of ICRH simulations are performed to optimize parameters of a new ICRH system in EAST. The highest plasma stored energy and other related plasma parameters using the current auxiliary power limits are predicted. The discharge length of high power plasma can be 8-200 s, depending on the volt-second consumption in different scenarios. Various phenomena are reported including the influence of different fractions of RF power on their deposition behavior, and on thermal diffusivity, the linear relation between q(0) and LHW power fraction, different behavior of fast ions between L- and H-mode plasmas. The scenario development is predicted to improve the performance of EAST.
C1 [Ding, S.; Wan, B.; Zhang, X.; Guo, Y.; Xu, P.; Yang, J.; Qian, J.; Shi, Y.; Wang, F.] Chinese Acad Sci, Inst Plasma Phys, Hefei 230031, Anhui, Peoples R China.
   [Budny, R. V.; McCune, D.; Kaye, S. M.] Princeton Univ, Princeton Plasma Phys Lab, Princeton, NJ 08543 USA.
RP Ding, S (reprint author), Chinese Acad Sci, Inst Plasma Phys, Hefei 230031, Anhui, Peoples R China.
EM archangel@ipp.ac.cn
FU National Natural Science Foundation of China [10725523, 10721505,
   10605028]
FX The author S Ding would like to thank the TRANSP group at PPPL for their
   technical support during this study. This work is supported by the
   National Natural Science Foundation of China under Grant Nos 10725523,
   10721505 and 10605028.
NR 17
TC 8
Z9 9
U1 2
U2 10
PU IOP PUBLISHING LTD
PI BRISTOL
PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND
SN 0741-3335
EI 1361-6587
J9 PLASMA PHYS CONTR F
JI Plasma Phys. Control. Fusion
PD JAN
PY 2011
VL 53
IS 1
SI SI
AR 015007
DI 10.1088/0741-3335/53/1/015007
PG 15
WC Physics, Fluids & Plasmas
SC Physics
GA 695AK
UT WOS:000285342800021
ER

PT B
AU Froula, DH
   Glenzer, SH
   Luhmann, NC
   Sheffield, J
AF Froula, Dustin H.
   Glenzer, Siegfried H.
   Luhmann, Neville C., Jr.
   Sheffield, John
BA Froula, DH
   Glenzer, SH
   Luhmann, NC
   Sheffield, J
BF Froula, DH
   Glenzer, SH
   Luhmann, NC
   Sheffield, J
TI Plasma Scattering of Electromagnetic Radiation: Theory and Measurement
   Techniques 2nd Edition Introduction
SO PLASMA SCATTERING OF ELECTROMAGNETIC RADIATION: THEORY AND MEASUREMENT
   TECHNIQUES, 2ND EDITION
LA English
DT Editorial Material; Book Chapter
C1 [Glenzer, Siegfried H.] Lawrence Livermore Natl Lab, Plasma Phys Grp, Livermore, CA 94551 USA.
   [Luhmann, Neville C., Jr.] Univ Calif Davis, Dept Appl Sci, Davis, CA 95616 USA.
   [Sheffield, John] Univ Tennessee, Inst Secure & Sustainable Energy, Knoxville, TN 37996 USA.
RP Froula, DH (reprint author), 536 Mt Meadows, Fairfield, CA 94534 USA.
NR 0
TC 0
Z9 0
U1 0
U2 0
PU ELSEVIER ACADEMIC PRESS INC
PI SAN DIEGO
PA 525 B STREET, SUITE 1900, SAN DIEGO, CA 92101-4495 USA
BN 978-0-08-095203-1; 978-0-12-374877-5
PY 2011
BP 1
EP 30
DI 10.1016/B978-0-12-374877-5.00001-4
PG 30
WC Physics, Fluids & Plasmas; Physics, Nuclear
SC Physics
GA BHY04
UT WOS:000326971000002
ER

PT B
AU Froula, DH
   Glenzer, SH
   Luhmann, NC
   Sheffield, J
AF Froula, Dustin H.
   Glenzer, Siegfried H.
   Luhmann, Neville C., Jr.
   Sheffield, John
BA Froula, DH
   Glenzer, SH
   Luhmann, NC
   Sheffield, J
BF Froula, DH
   Glenzer, SH
   Luhmann, NC
   Sheffield, J
TI Plasma Scattering of Electromagnetic Radiation: Theory and Measurement
   Techniques 2nd Edition Preface
SO PLASMA SCATTERING OF ELECTROMAGNETIC RADIATION: THEORY AND MEASUREMENT
   TECHNIQUES, 2ND EDITION
LA English
DT Editorial Material; Book Chapter
C1 [Glenzer, Siegfried H.] Lawrence Livermore Natl Lab, Plasma Phys Grp, Livermore, CA 94551 USA.
   [Luhmann, Neville C., Jr.] Univ Calif Davis, Dept Appl Sci, Davis, CA 95616 USA.
   [Sheffield, John] Univ Tennessee, Inst Secure & Sustainable Energy, Knoxville, TN 37996 USA.
RP Froula, DH (reprint author), 536 Mt Meadows, Fairfield, CA 94534 USA.
NR 0
TC 0
Z9 0
U1 0
U2 0
PU ELSEVIER ACADEMIC PRESS INC
PI SAN DIEGO
PA 525 B STREET, SUITE 1900, SAN DIEGO, CA 92101-4495 USA
BN 978-0-08-095203-1; 978-0-12-374877-5
PY 2011
BP XIII
EP +
DI 10.1016/B978-0-12-374877-5.00019-1
PG 33
WC Physics, Fluids & Plasmas; Physics, Nuclear
SC Physics
GA BHY04
UT WOS:000326971000001
ER

PT B
AU Froula, DH
   Glenzer, SH
   Luhmann, NC
   Sheffield, J
AF Froula, Dustin H.
   Glenzer, Siegfried H.
   Luhmann, Neville C., Jr.
   Sheffield, John
BA Froula, DH
   Glenzer, SH
   Luhmann, NC
   Sheffield, J
BF Froula, DH
   Glenzer, SH
   Luhmann, NC
   Sheffield, J
TI Scattered Power Spectrum
SO PLASMA SCATTERING OF ELECTROMAGNETIC RADIATION: THEORY AND MEASUREMENT
   TECHNIQUES, 2ND EDITION
LA English
DT Article; Book Chapter
C1 [Glenzer, Siegfried H.] Lawrence Livermore Natl Lab, Plasma Phys Grp, Livermore, CA 94551 USA.
   [Luhmann, Neville C., Jr.] Univ Calif Davis, Dept Appl Sci, Davis, CA 95616 USA.
   [Sheffield, John] Univ Tennessee, Inst Secure & Sustainable Energy, Knoxville, TN 37996 USA.
RP Froula, DH (reprint author), 536 Mt Meadows, Fairfield, CA 94534 USA.
NR 0
TC 0
Z9 0
U1 0
U2 0
PU ELSEVIER ACADEMIC PRESS INC
PI SAN DIEGO
PA 525 B STREET, SUITE 1900, SAN DIEGO, CA 92101-4495 USA
BN 978-0-08-095203-1; 978-0-12-374877-5
PY 2011
BP 31
EP 44
DI 10.1016/B978-0-12-374877-5.00002-6
PG 14
WC Physics, Fluids & Plasmas; Physics, Nuclear
SC Physics
GA BHY04
UT WOS:000326971000003
ER

PT B
AU Froula, DH
   Glenzer, SH
   Luhmann, NC
   Sheffield, J
AF Froula, Dustin H.
   Glenzer, Siegfried H.
   Luhmann, Neville C., Jr.
   Sheffield, John
BA Froula, DH
   Glenzer, SH
   Luhmann, NC
   Sheffield, J
BF Froula, DH
   Glenzer, SH
   Luhmann, NC
   Sheffield, J
TI Scattering Spectrum from a Plasma Theory
SO PLASMA SCATTERING OF ELECTROMAGNETIC RADIATION: THEORY AND MEASUREMENT
   TECHNIQUES, 2ND EDITION
LA English
DT Article; Book Chapter
C1 [Glenzer, Siegfried H.] Lawrence Livermore Natl Lab, Plasma Phys Grp, Livermore, CA 94551 USA.
   [Luhmann, Neville C., Jr.] Univ Calif Davis, Dept Appl Sci, Davis, CA 95616 USA.
   [Sheffield, John] Univ Tennessee, Inst Secure & Sustainable Energy, Knoxville, TN 37996 USA.
RP Froula, DH (reprint author), 536 Mt Meadows, Fairfield, CA 94534 USA.
NR 0
TC 0
Z9 0
U1 0
U2 0
PU ELSEVIER ACADEMIC PRESS INC
PI SAN DIEGO
PA 525 B STREET, SUITE 1900, SAN DIEGO, CA 92101-4495 USA
BN 978-0-08-095203-1; 978-0-12-374877-5
PY 2011
BP 45
EP 68
DI 10.1016/B978-0-12-374877-5.00003-8
PG 24
WC Physics, Fluids & Plasmas; Physics, Nuclear
SC Physics
GA BHY04
UT WOS:000326971000004
ER

PT B
AU Froula, DH
   Glenzer, SH
   Luhmann, NC
   Sheffield, J
AF Froula, Dustin H.
   Glenzer, Siegfried H.
   Luhmann, Neville C., Jr.
   Sheffield, John
BA Froula, DH
   Glenzer, SH
   Luhmann, NC
   Sheffield, J
BF Froula, DH
   Glenzer, SH
   Luhmann, NC
   Sheffield, J
TI Noncollective Scattering
SO PLASMA SCATTERING OF ELECTROMAGNETIC RADIATION: THEORY AND MEASUREMENT
   TECHNIQUES, 2ND EDITION
LA English
DT Article; Book Chapter
C1 [Glenzer, Siegfried H.] Lawrence Livermore Natl Lab, Plasma Phys Grp, Livermore, CA 94551 USA.
   [Luhmann, Neville C., Jr.] Univ Calif Davis, Dept Appl Sci, Davis, CA 95616 USA.
   [Sheffield, John] Univ Tennessee, Inst Secure & Sustainable Energy, Knoxville, TN 37996 USA.
RP Froula, DH (reprint author), 536 Mt Meadows, Fairfield, CA 94534 USA.
NR 0
TC 1
Z9 1
U1 0
U2 0
PU ELSEVIER ACADEMIC PRESS INC
PI SAN DIEGO
PA 525 B STREET, SUITE 1900, SAN DIEGO, CA 92101-4495 USA
BN 978-0-08-095203-1; 978-0-12-374877-5
PY 2011
BP 69
EP 102
DI 10.1016/B978-0-12-374877-5.00004-X
PG 34
WC Physics, Fluids & Plasmas; Physics, Nuclear
SC Physics
GA BHY04
UT WOS:000326971000005
ER

PT B
AU Froula, DH
   Glenzer, SH
   Luhmann, NC
   Sheffield, J
AF Froula, Dustin H.
   Glenzer, Siegfried H.
   Luhmann, Neville C., Jr.
   Sheffield, John
BA Froula, DH
   Glenzer, SH
   Luhmann, NC
   Sheffield, J
BF Froula, DH
   Glenzer, SH
   Luhmann, NC
   Sheffield, J
TI Collective Scattering from a Plasma
SO PLASMA SCATTERING OF ELECTROMAGNETIC RADIATION: THEORY AND MEASUREMENT
   TECHNIQUES, 2ND EDITION
LA English
DT Article; Book Chapter
C1 [Glenzer, Siegfried H.] Lawrence Livermore Natl Lab, Plasma Phys Grp, Livermore, CA 94551 USA.
   [Luhmann, Neville C., Jr.] Univ Calif Davis, Dept Appl Sci, Davis, CA 95616 USA.
   [Sheffield, John] Univ Tennessee, Inst Secure & Sustainable Energy, Knoxville, TN 37996 USA.
RP Froula, DH (reprint author), 536 Mt Meadows, Fairfield, CA 94534 USA.
NR 0
TC 1
Z9 1
U1 0
U2 0
PU ELSEVIER ACADEMIC PRESS INC
PI SAN DIEGO
PA 525 B STREET, SUITE 1900, SAN DIEGO, CA 92101-4495 USA
BN 978-0-08-095203-1; 978-0-12-374877-5
PY 2011
BP 103
EP 142
DI 10.1016/B978-0-12-374877-5.00005-1
PG 40
WC Physics, Fluids & Plasmas; Physics, Nuclear
SC Physics
GA BHY04
UT WOS:000326971000006
ER

PT B
AU Froula, DH
   Glenzer, SH
   Luhmann, NC
   Sheffield, J
AF Froula, Dustin H.
   Glenzer, Siegfried H.
   Luhmann, Neville C., Jr.
   Sheffield, John
BA Froula, DH
   Glenzer, SH
   Luhmann, NC
   Sheffield, J
BF Froula, DH
   Glenzer, SH
   Luhmann, NC
   Sheffield, J
TI Constraints on Scattering Experiments
SO PLASMA SCATTERING OF ELECTROMAGNETIC RADIATION: THEORY AND MEASUREMENT
   TECHNIQUES, 2ND EDITION
LA English
DT Article; Book Chapter
C1 [Glenzer, Siegfried H.] Lawrence Livermore Natl Lab, Plasma Phys Grp, Livermore, CA 94551 USA.
   [Luhmann, Neville C., Jr.] Univ Calif Davis, Dept Appl Sci, Davis, CA 95616 USA.
   [Sheffield, John] Univ Tennessee, Inst Secure & Sustainable Energy, Knoxville, TN 37996 USA.
RP Froula, DH (reprint author), 536 Mt Meadows, Fairfield, CA 94534 USA.
NR 0
TC 0
Z9 0
U1 0
U2 0
PU ELSEVIER ACADEMIC PRESS INC
PI SAN DIEGO
PA 525 B STREET, SUITE 1900, SAN DIEGO, CA 92101-4495 USA
BN 978-0-08-095203-1; 978-0-12-374877-5
PY 2011
BP 143
EP 183
DI 10.1016/B978-0-12-374877-5.00006-3
PG 41
WC Physics, Fluids & Plasmas; Physics, Nuclear
SC Physics
GA BHY04
UT WOS:000326971000007
ER

PT B
AU Froula, DH
   Glenzer, SH
   Luhmann, NC
   Sheffield, J
AF Froula, Dustin H.
   Glenzer, Siegfried H.
   Luhmann, Neville C., Jr.
   Sheffield, John
BA Froula, DH
   Glenzer, SH
   Luhmann, NC
   Sheffield, J
BF Froula, DH
   Glenzer, SH
   Luhmann, NC
   Sheffield, J
TI Optical Systems
SO PLASMA SCATTERING OF ELECTROMAGNETIC RADIATION: THEORY AND MEASUREMENT
   TECHNIQUES, 2ND EDITION
LA English
DT Article; Book Chapter
C1 [Glenzer, Siegfried H.] Lawrence Livermore Natl Lab, Plasma Phys Grp, Livermore, CA 94551 USA.
   [Luhmann, Neville C., Jr.] Univ Calif Davis, Dept Appl Sci, Davis, CA 95616 USA.
   [Sheffield, John] Univ Tennessee, Inst Secure & Sustainable Energy, Knoxville, TN 37996 USA.
RP Froula, DH (reprint author), 536 Mt Meadows, Fairfield, CA 94534 USA.
NR 0
TC 0
Z9 0
U1 0
U2 0
PU ELSEVIER ACADEMIC PRESS INC
PI SAN DIEGO
PA 525 B STREET, SUITE 1900, SAN DIEGO, CA 92101-4495 USA
BN 978-0-08-095203-1; 978-0-12-374877-5
PY 2011
BP 185
EP 223
DI 10.1016/B978-0-12-374877-5.00007-5
PG 39
WC Physics, Fluids & Plasmas; Physics, Nuclear
SC Physics
GA BHY04
UT WOS:000326971000008
ER

PT B
AU Froula, DH
   Glenzer, SH
   Luhmann, NC
   Sheffield, J
AF Froula, Dustin H.
   Glenzer, Siegfried H.
   Luhmann, Neville C., Jr.
   Sheffield, John
BA Froula, DH
   Glenzer, SH
   Luhmann, NC
   Sheffield, J
BF Froula, DH
   Glenzer, SH
   Luhmann, NC
   Sheffield, J
TI Techniques
SO PLASMA SCATTERING OF ELECTROMAGNETIC RADIATION: THEORY AND MEASUREMENT
   TECHNIQUES, 2ND EDITION
LA English
DT Article; Book Chapter
C1 [Glenzer, Siegfried H.] Lawrence Livermore Natl Lab, Plasma Phys Grp, Livermore, CA 94551 USA.
   [Luhmann, Neville C., Jr.] Univ Calif Davis, Dept Appl Sci, Davis, CA 95616 USA.
   [Sheffield, John] Univ Tennessee, Inst Secure & Sustainable Energy, Knoxville, TN 37996 USA.
RP Froula, DH (reprint author), 536 Mt Meadows, Fairfield, CA 94534 USA.
NR 0
TC 0
Z9 0
U1 0
U2 0
PU ELSEVIER ACADEMIC PRESS INC
PI SAN DIEGO
PA 525 B STREET, SUITE 1900, SAN DIEGO, CA 92101-4495 USA
BN 978-0-08-095203-1; 978-0-12-374877-5
PY 2011
BP 225
EP 250
DI 10.1016/B978-0-12-374877-5.00008-7
PG 26
WC Physics, Fluids & Plasmas; Physics, Nuclear
SC Physics
GA BHY04
UT WOS:000326971000009
ER

PT B
AU Froula, DH
   Glenzer, SH
   Luhmann, NC
   Sheffield, J
AF Froula, Dustin H.
   Glenzer, Siegfried H.
   Luhmann, Neville C., Jr.
   Sheffield, John
BA Froula, DH
   Glenzer, SH
   Luhmann, NC
   Sheffield, J
BF Froula, DH
   Glenzer, SH
   Luhmann, NC
   Sheffield, J
TI Industrial Plasmas and Scattering from Energetic Ions
SO PLASMA SCATTERING OF ELECTROMAGNETIC RADIATION: THEORY AND MEASUREMENT
   TECHNIQUES, 2ND EDITION
LA English
DT Article; Book Chapter
C1 [Glenzer, Siegfried H.] Lawrence Livermore Natl Lab, Plasma Phys Grp, Livermore, CA 94551 USA.
   [Luhmann, Neville C., Jr.] Univ Calif Davis, Dept Appl Sci, Davis, CA 95616 USA.
   [Sheffield, John] Univ Tennessee, Inst Secure & Sustainable Energy, Knoxville, TN 37996 USA.
RP Froula, DH (reprint author), 536 Mt Meadows, Fairfield, CA 94534 USA.
NR 0
TC 0
Z9 0
U1 0
U2 0
PU ELSEVIER ACADEMIC PRESS INC
PI SAN DIEGO
PA 525 B STREET, SUITE 1900, SAN DIEGO, CA 92101-4495 USA
BN 978-0-08-095203-1; 978-0-12-374877-5
PY 2011
BP 251
EP 276
DI 10.1016/B978-0-12-374877-5.00009-9
PG 26
WC Physics, Fluids & Plasmas; Physics, Nuclear
SC Physics
GA BHY04
UT WOS:000326971000010
ER

PT B
AU Froula, DH
   Glenzer, SH
   Luhmann, NC
   Sheffield, J
AF Froula, Dustin H.
   Glenzer, Siegfried H.
   Luhmann, Neville C., Jr.
   Sheffield, John
BA Froula, DH
   Glenzer, SH
   Luhmann, NC
   Sheffield, J
BF Froula, DH
   Glenzer, SH
   Luhmann, NC
   Sheffield, J
TI Scattering from a Magnetized Plasma
SO PLASMA SCATTERING OF ELECTROMAGNETIC RADIATION: THEORY AND MEASUREMENT
   TECHNIQUES, 2ND EDITION
LA English
DT Article; Book Chapter
C1 [Glenzer, Siegfried H.] Lawrence Livermore Natl Lab, Plasma Phys Grp, Livermore, CA 94551 USA.
   [Luhmann, Neville C., Jr.] Univ Calif Davis, Dept Appl Sci, Davis, CA 95616 USA.
   [Sheffield, John] Univ Tennessee, Inst Secure & Sustainable Energy, Knoxville, TN 37996 USA.
RP Froula, DH (reprint author), 536 Mt Meadows, Fairfield, CA 94534 USA.
NR 0
TC 0
Z9 0
U1 0
U2 0
PU ELSEVIER ACADEMIC PRESS INC
PI SAN DIEGO
PA 525 B STREET, SUITE 1900, SAN DIEGO, CA 92101-4495 USA
BN 978-0-08-095203-1; 978-0-12-374877-5
PY 2011
BP 277
EP 307
DI 10.1016/B978-0-12-374877-5.00010-5
PG 31
WC Physics, Fluids & Plasmas; Physics, Nuclear
SC Physics
GA BHY04
UT WOS:000326971000011
ER

PT B
AU Froula, DH
   Glenzer, SH
   Luhmann, NC
   Sheffield, J
AF Froula, Dustin H.
   Glenzer, Siegfried H.
   Luhmann, Neville C., Jr.
   Sheffield, John
BA Froula, DH
   Glenzer, SH
   Luhmann, NC
   Sheffield, J
BF Froula, DH
   Glenzer, SH
   Luhmann, NC
   Sheffield, J
TI X-Ray Thomson Scattering
SO PLASMA SCATTERING OF ELECTROMAGNETIC RADIATION: THEORY AND MEASUREMENT
   TECHNIQUES, 2ND EDITION
LA English
DT Article; Book Chapter
C1 [Glenzer, Siegfried H.] Lawrence Livermore Natl Lab, Plasma Phys Grp, Livermore, CA 94551 USA.
   [Luhmann, Neville C., Jr.] Univ Calif Davis, Dept Appl Sci, Davis, CA 95616 USA.
   [Sheffield, John] Univ Tennessee, Inst Secure & Sustainable Energy, Knoxville, TN 37996 USA.
RP Froula, DH (reprint author), 536 Mt Meadows, Fairfield, CA 94534 USA.
NR 0
TC 2
Z9 2
U1 0
U2 1
PU ELSEVIER ACADEMIC PRESS INC
PI SAN DIEGO
PA 525 B STREET, SUITE 1900, SAN DIEGO, CA 92101-4495 USA
BN 978-0-08-095203-1; 978-0-12-374877-5
PY 2011
BP 309
EP 334
DI 10.1016/B978-0-12-374877-5.00011-7
PG 26
WC Physics, Fluids & Plasmas; Physics, Nuclear
SC Physics
GA BHY04
UT WOS:000326971000012
ER

PT B
AU Froula, DH
   Glenzer, SH
   Luhmann, NC
   Sheffield, J
AF Froula, Dustin H.
   Glenzer, Siegfried H.
   Luhmann, Neville C., Jr.
   Sheffield, John
BA Froula, DH
   Glenzer, SH
   Luhmann, NC
   Sheffield, J
BF Froula, DH
   Glenzer, SH
   Luhmann, NC
   Sheffield, J
TI Scattering from Unstable Plasmas
SO PLASMA SCATTERING OF ELECTROMAGNETIC RADIATION: THEORY AND MEASUREMENT
   TECHNIQUES, 2ND EDITION
LA English
DT Article; Book Chapter
C1 [Glenzer, Siegfried H.] Lawrence Livermore Natl Lab, Plasma Phys Grp, Livermore, CA 94551 USA.
   [Luhmann, Neville C., Jr.] Univ Calif Davis, Dept Appl Sci, Davis, CA 95616 USA.
   [Sheffield, John] Univ Tennessee, Inst Secure & Sustainable Energy, Knoxville, TN 37996 USA.
RP Froula, DH (reprint author), 536 Mt Meadows, Fairfield, CA 94534 USA.
NR 0
TC 0
Z9 0
U1 0
U2 0
PU ELSEVIER ACADEMIC PRESS INC
PI SAN DIEGO
PA 525 B STREET, SUITE 1900, SAN DIEGO, CA 92101-4495 USA
BN 978-0-08-095203-1; 978-0-12-374877-5
PY 2011
BP 335
EP 378
DI 10.1016/B978-0-12-374877-5.00012-9
PG 44
WC Physics, Fluids & Plasmas; Physics, Nuclear
SC Physics
GA BHY04
UT WOS:000326971000013
ER

PT B
AU Froula, DH
   Glenzer, SH
   Luhmann, NC
   Sheffield, J
AF Froula, Dustin H.
   Glenzer, Siegfried H.
   Luhmann, Neville C., Jr.
   Sheffield, John
BA Froula, DH
   Glenzer, SH
   Luhmann, NC
   Sheffield, J
BF Froula, DH
   Glenzer, SH
   Luhmann, NC
   Sheffield, J
TI Mathematical Methods
SO PLASMA SCATTERING OF ELECTROMAGNETIC RADIATION: THEORY AND MEASUREMENT
   TECHNIQUES, 2ND EDITION
LA English
DT Article; Book Chapter
C1 [Glenzer, Siegfried H.] Lawrence Livermore Natl Lab, Plasma Phys Grp, Livermore, CA 94551 USA.
   [Luhmann, Neville C., Jr.] Univ Calif Davis, Dept Appl Sci, Davis, CA 95616 USA.
   [Sheffield, John] Univ Tennessee, Inst Secure & Sustainable Energy, Knoxville, TN 37996 USA.
RP Froula, DH (reprint author), 536 Mt Meadows, Fairfield, CA 94534 USA.
NR 0
TC 0
Z9 0
U1 0
U2 0
PU ELSEVIER ACADEMIC PRESS INC
PI SAN DIEGO
PA 525 B STREET, SUITE 1900, SAN DIEGO, CA 92101-4495 USA
BN 978-0-08-095203-1; 978-0-12-374877-5
PY 2011
BP 379
EP 396
DI 10.1016/B978-0-12-374877-5.00013-0
PG 18
WC Physics, Fluids & Plasmas; Physics, Nuclear
SC Physics
GA BHY04
UT WOS:000326971000014
ER

PT B
AU Froula, DH
   Glenzer, SH
   Luhmann, NC
   Sheffield, J
AF Froula, Dustin H.
   Glenzer, Siegfried H.
   Luhmann, Neville C., Jr.
   Sheffield, John
BA Froula, DH
   Glenzer, SH
   Luhmann, NC
   Sheffield, J
BF Froula, DH
   Glenzer, SH
   Luhmann, NC
   Sheffield, J
TI Kinetic Theory of a Plasma
SO PLASMA SCATTERING OF ELECTROMAGNETIC RADIATION: THEORY AND MEASUREMENT
   TECHNIQUES, 2ND EDITION
LA English
DT Article; Book Chapter
C1 [Glenzer, Siegfried H.] Lawrence Livermore Natl Lab, Plasma Phys Grp, Livermore, CA 94551 USA.
   [Luhmann, Neville C., Jr.] Univ Calif Davis, Dept Appl Sci, Davis, CA 95616 USA.
   [Sheffield, John] Univ Tennessee, Inst Secure & Sustainable Energy, Knoxville, TN 37996 USA.
RP Froula, DH (reprint author), 536 Mt Meadows, Fairfield, CA 94534 USA.
NR 0
TC 0
Z9 0
U1 0
U2 0
PU ELSEVIER ACADEMIC PRESS INC
PI SAN DIEGO
PA 525 B STREET, SUITE 1900, SAN DIEGO, CA 92101-4495 USA
BN 978-0-08-095203-1; 978-0-12-374877-5
PY 2011
BP 397
EP 420
DI 10.1016/B978-0-12-374877-5.00014-2
PG 24
WC Physics, Fluids & Plasmas; Physics, Nuclear
SC Physics
GA BHY04
UT WOS:000326971000015
ER

PT B
AU Froula, DH
   Glenzer, SH
   Luhmann, NC
   Sheffield, J
AF Froula, Dustin H.
   Glenzer, Siegfried H.
   Luhmann, Neville C., Jr.
   Sheffield, John
BA Froula, DH
   Glenzer, SH
   Luhmann, NC
   Sheffield, J
BF Froula, DH
   Glenzer, SH
   Luhmann, NC
   Sheffield, J
TI General Hot Plasma Dispersion Relation
SO PLASMA SCATTERING OF ELECTROMAGNETIC RADIATION: THEORY AND MEASUREMENT
   TECHNIQUES, 2ND EDITION
LA English
DT Article; Book Chapter
C1 [Glenzer, Siegfried H.] Lawrence Livermore Natl Lab, Plasma Phys Grp, Livermore, CA 94551 USA.
   [Luhmann, Neville C., Jr.] Univ Calif Davis, Dept Appl Sci, Davis, CA 95616 USA.
   [Sheffield, John] Univ Tennessee, Inst Secure & Sustainable Energy, Knoxville, TN 37996 USA.
RP Froula, DH (reprint author), 536 Mt Meadows, Fairfield, CA 94534 USA.
NR 0
TC 0
Z9 0
U1 0
U2 0
PU ELSEVIER ACADEMIC PRESS INC
PI SAN DIEGO
PA 525 B STREET, SUITE 1900, SAN DIEGO, CA 92101-4495 USA
BN 978-0-08-095203-1; 978-0-12-374877-5
PY 2011
BP 421
EP 431
DI 10.1016/B978-0-12-374877-5.00015-4
PG 11
WC Physics, Fluids & Plasmas; Physics, Nuclear
SC Physics
GA BHY04
UT WOS:000326971000016
ER

PT B
AU Froula, DH
   Glenzer, SH
   Luhmann, NC
   Sheffield, J
AF Froula, Dustin H.
   Glenzer, Siegfried H.
   Luhmann, Neville C., Jr.
   Sheffield, John
BA Froula, DH
   Glenzer, SH
   Luhmann, NC
   Sheffield, J
BF Froula, DH
   Glenzer, SH
   Luhmann, NC
   Sheffield, J
TI Computation of the Form Factor
SO PLASMA SCATTERING OF ELECTROMAGNETIC RADIATION: THEORY AND MEASUREMENT
   TECHNIQUES, 2ND EDITION
LA English
DT Article; Book Chapter
C1 [Glenzer, Siegfried H.] Lawrence Livermore Natl Lab, Plasma Phys Grp, Livermore, CA 94551 USA.
   [Luhmann, Neville C., Jr.] Univ Calif Davis, Dept Appl Sci, Davis, CA 95616 USA.
   [Sheffield, John] Univ Tennessee, Inst Secure & Sustainable Energy, Knoxville, TN 37996 USA.
RP Froula, DH (reprint author), 536 Mt Meadows, Fairfield, CA 94534 USA.
NR 0
TC 0
Z9 0
U1 0
U2 0
PU ELSEVIER ACADEMIC PRESS INC
PI SAN DIEGO
PA 525 B STREET, SUITE 1900, SAN DIEGO, CA 92101-4495 USA
BN 978-0-08-095203-1; 978-0-12-374877-5
PY 2011
BP 433
EP 439
DI 10.1016/B978-0-12-374877-5.00016-6
PG 7
WC Physics, Fluids & Plasmas; Physics, Nuclear
SC Physics
GA BHY04
UT WOS:000326971000017
ER

PT B
AU Froula, DH
   Glenzer, SH
   Luhmann, NC
   Sheffield, J
AF Froula, Dustin H.
   Glenzer, Siegfried H.
   Luhmann, Neville C., Jr.
   Sheffield, John
BA Froula, DH
   Glenzer, SH
   Luhmann, NC
   Sheffield, J
BF Froula, DH
   Glenzer, SH
   Luhmann, NC
   Sheffield, J
TI Review of Work on the Scattering of Radiation from Plasmas
SO PLASMA SCATTERING OF ELECTROMAGNETIC RADIATION: THEORY AND MEASUREMENT
   TECHNIQUES, 2ND EDITION
LA English
DT Article; Book Chapter
C1 [Glenzer, Siegfried H.] Lawrence Livermore Natl Lab, Plasma Phys Grp, Livermore, CA 94551 USA.
   [Luhmann, Neville C., Jr.] Univ Calif Davis, Dept Appl Sci, Davis, CA 95616 USA.
   [Sheffield, John] Univ Tennessee, Inst Secure & Sustainable Energy, Knoxville, TN 37996 USA.
RP Froula, DH (reprint author), 536 Mt Meadows, Fairfield, CA 94534 USA.
NR 0
TC 0
Z9 0
U1 0
U2 0
PU ELSEVIER ACADEMIC PRESS INC
PI SAN DIEGO
PA 525 B STREET, SUITE 1900, SAN DIEGO, CA 92101-4495 USA
BN 978-0-08-095203-1; 978-0-12-374877-5
PY 2011
BP 441
EP 455
DI 10.1016/B978-0-12-374877-5.00017-8
PG 15
WC Physics, Fluids & Plasmas; Physics, Nuclear
SC Physics
GA BHY04
UT WOS:000326971000018
ER

PT B
AU Froula, DH
   Glenzer, SH
   Luhmann, NC
   Sheffield, J
AF Froula, Dustin H.
   Glenzer, Siegfried H.
   Luhmann, Neville C., Jr.
   Sheffield, John
BA Froula, DH
   Glenzer, SH
   Luhmann, NC
   Sheffield, J
BF Froula, DH
   Glenzer, SH
   Luhmann, NC
   Sheffield, J
TI Physical Constants and Formulas
SO PLASMA SCATTERING OF ELECTROMAGNETIC RADIATION: THEORY AND MEASUREMENT
   TECHNIQUES, 2ND EDITION
LA English
DT Article; Book Chapter
C1 [Glenzer, Siegfried H.] Lawrence Livermore Natl Lab, Plasma Phys Grp, Livermore, CA 94551 USA.
   [Luhmann, Neville C., Jr.] Univ Calif Davis, Dept Appl Sci, Davis, CA 95616 USA.
   [Sheffield, John] Univ Tennessee, Inst Secure & Sustainable Energy, Knoxville, TN 37996 USA.
RP Froula, DH (reprint author), 536 Mt Meadows, Fairfield, CA 94534 USA.
NR 0
TC 0
Z9 0
U1 0
U2 0
PU ELSEVIER ACADEMIC PRESS INC
PI SAN DIEGO
PA 525 B STREET, SUITE 1900, SAN DIEGO, CA 92101-4495 USA
BN 978-0-08-095203-1; 978-0-12-374877-5
PY 2011
BP 457
EP 460
DI 10.1016/B978-0-12-374877-5.00018-X
PG 4
WC Physics, Fluids & Plasmas; Physics, Nuclear
SC Physics
GA BHY04
UT WOS:000326971000019
ER

PT J
AU Bonente, G
   Ballottari, M
   Truong, TB
   Morosinotto, T
   Ahn, TK
   Fleming, GR
   Niyogi, KK
   Bassi, R
AF Bonente, Giulia
   Ballottari, Matteo
   Truong, Thuy B.
   Morosinotto, Tomas
   Ahn, Tae K.
   Fleming, Graham R.
   Niyogi, Krishna K.
   Bassi, Roberto
TI Analysis of LhcSR3, a Protein Essential for Feedback De-Excitation in
   the Green Alga Chlamydomonas reinhardtii
SO PLOS BIOLOGY
LA English
DT Article
ID LIGHT-HARVESTING-COMPLEX; PHOTOSYSTEM-II ANTENNA; TIME-RESOLVED
   FLUORESCENCE; PIGMENT-PIGMENT INTERACTIONS; CAROTENOID-BINDING-SITES;
   HIGHER-PLANT ANTENNA; CHLOROPHYLL FLUORESCENCE; ENERGY-DISSIPATION;
   XANTHOPHYLL CYCLE; MUTATION ANALYSIS
AB In photosynthetic organisms, feedback dissipation of excess absorbed light energy balances harvesting of light with metabolic energy consumption. This mechanism prevents photodamage caused by reactive oxygen species produced by the reaction of chlorophyll (Chl) triplet states with O-2. Plants have been found to perform the heat dissipation in specific proteins, binding Chls and carotenoids (Cars), that belong to the Lhc family, while triggering of the process is performed by the PsbS subunit, needed for lumenal pH detection. PsbS is not found in algae, suggesting important differences in energy-dependent quenching (qE) machinery. Consistent with this suggestion, a different Lhc-like gene product, called LhcSR3 (formerly known as LI818) has been found to be essential for qE in Chlamydomonas reinhardtii. In this work, we report the production of two recombinant LhcSR isoforms from C. reinhardtii and their biochemical and spectroscopic characterization. We found the following: (i) LhcSR isoforms are Chl a/b- and xanthophyll-binding proteins, contrary to higher plant PsbS; (ii) the LhcSR3 isoform, accumulating in high light, is a strong quencher of Chl excited states, exhibiting a very fast fluorescence decay, with lifetimes below 100 ps, capable of dissipating excitation energy from neighbor antenna proteins; (iii) the LhcSR3 isoform is highly active in the transient formation of Car radical cation, a species proposed to act as a quencher in the heat dissipation process. Remarkably, the radical cation signal is detected at wavelengths corresponding to the Car lutein, rather than to zeaxanthin, implying that the latter, predominant in plants, is not essential; (iv) LhcSR3 is responsive to low pH, the trigger of non-photochemical quenching, since it binds the non-photochemical quenching inhibitor dicyclohexylcarbodiimide, and increases its energy dissipation properties upon acidification. This is the first report of an isolated Lhc protein constitutively active in energy dissipation in its purified form, opening the way to detailed molecular analysis. Owing to its protonatable residues and constitutive excitation energy dissipation, this protein appears to merge both pH-sensing and energy-quenching functions, accomplished respectively by PsbS and monomeric Lhcb proteins in plants.
C1 [Bonente, Giulia; Ballottari, Matteo; Bassi, Roberto] Univ Verona, Dipartimento Biotecnol, I-37100 Verona, Italy.
   [Truong, Thuy B.; Niyogi, Krishna K.] Univ Calif Berkeley, Dept Plant & Microbial Biol, Berkeley, CA 94720 USA.
   [Truong, Thuy B.; Ahn, Tae K.; Fleming, Graham R.; Niyogi, Krishna K.] Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA USA.
   [Morosinotto, Tomas] Univ Padua, Dipartimento Biol, Padua, Italy.
   [Ahn, Tae K.; Fleming, Graham R.] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.
RP Bonente, G (reprint author), Univ Verona, Dipartimento Biotecnol, I-37100 Verona, Italy.
EM roberto.bassi@univr.it
RI Ahn, Tae/A-5838-2013; 
OI Ballottari, Matteo/0000-0001-8410-3397; bassi,
   roberto/0000-0002-4140-8446; Morosinotto, Tomas/0000-0002-0803-7591
FU EU [PITN-GA-2009-238017, 245070 FP7-KBBE-2009-3]; FONDAZIONE CARIVERONA;
   Chemical Sciences, Geosciences and Biosciences Division, Office of Basic
   Energy Sciences, Office of Science, US Department of Energy [449B];
   Office of Science, Office of Basic Energy Sciences, of the U.S.
   Department of Energy [DE-AC02-05CH11231]; Division of Chemical Sciences,
   Geosciences, and Biosciences, Office of Basic Energy Sciences of the
   U.S. Department of Energy [DE-AC03-76SF000098]
FX This work was funded by EU project PITN-GA-2009-238017 HARVEST; EU
   project 245070 FP7-KBBE-2009-3 SUNBIOPATH; FONDAZIONE CARIVERONA 2009;
   and Chemical Sciences, Geosciences and Biosciences Division, Office of
   Basic Energy Sciences, Office of Science, US Department of Energy (FWP
   number 449B); the Director, Office of Science, Office of Basic Energy
   Sciences, of the U.S. Department of Energy under Contract
   DE-AC02-05CH11231 and the Division of Chemical Sciences, Geosciences,
   and Biosciences, Office of Basic Energy Sciences of the U.S. Department
   of Energy through Grant DE-AC03-76SF000098. The funders had no role in
   study design, data collection and analysis, decision to publish, or
   preparation of the manuscript.
NR 100
TC 81
Z9 82
U1 6
U2 51
PU PUBLIC LIBRARY SCIENCE
PI SAN FRANCISCO
PA 185 BERRY ST, STE 1300, SAN FRANCISCO, CA 94107 USA
SN 1544-9173
J9 PLOS BIOL
JI PLoS. Biol.
PD JAN
PY 2011
VL 9
IS 1
AR e1000577
DI 10.1371/journal.pbio.1000577
PG 17
WC Biochemistry & Molecular Biology; Biology
SC Biochemistry & Molecular Biology; Life Sciences & Biomedicine - Other
   Topics
GA 711MF
UT WOS:000286595000015
PM 21267060
ER

PT B
AU Konjevod, G
   Richa, AW
   Xia, DL
   Zhou, L
AF Konjevod, Goran
   Richa, Andrea W.
   Xia, Donglin
   Zhou, Ling
GP ACM
TI Brief Announcement: Randomized Compact Routing in Decomposable Metrics
SO PODC 11: PROCEEDINGS OF THE 2011 ACM SYMPOSIUM PRINCIPLES OF DISTRIBUTED
   COMPUTING
LA English
DT Proceedings Paper
CT 30th Annual ACM SIGACT-SIGOPS Symposium on Principles of Distributed
   Computing (PODC)
CY JUN 06-08, 2011
CL San Jose, CA
SP ACM SIGOPS, ACM SIGACT
AB We study the compact routing problem in networks whose shortest path metrics are decomposable. Decomposable metrics are more general than doubling metrics, growth-bounded metrics, and metrics induced by graphs excluding as a minor. In this work, we present both name-dependent and name-independent constant stretch compact routing schemes for bounded decomposable metrics with polylogarithmic storage requirements at each node and polylogarithmic packet headers. Our work is the first to design compact routing schemes with constant stretch for networks as general as decomposable metrics.
C1 [Konjevod, Goran] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA.
RP Konjevod, G (reprint author), Lawrence Livermore Natl Lab, Livermore, CA 94550 USA.
EM konjevod1@llnl.gov; aricha@asu.edu; doxia@microsoft.com;
   lizho@microsoft.com
NR 12
TC 0
Z9 0
U1 0
U2 0
PU ASSOC COMPUTING MACHINERY
PI NEW YORK
PA 1515 BROADWAY, NEW YORK, NY 10036-9998 USA
BN 978-1-4503-0719-2
PY 2011
BP 351
EP 352
PG 2
WC Computer Science, Theory & Methods; Engineering, Electrical & Electronic
SC Computer Science; Engineering
GA BVO74
UT WOS:000292117200060
ER

PT B
AU Zelenski, A
AF Zelenski, A.
BE Ciullo, G
   Contalbrigo, M
   Lenisa, P
TI POLARIZED PROTON BEAMS IN RHIC
SO POLARIZED SOURCES, TARGETS AND POLARIMETRY
LA English
DT Proceedings Paper
CT 13th International Workshop on Polarized Sources, Targets and
   Polarimetry
CY SEP 07-11, 2009
CL Ferrara, ITALY
SP Int Spin Phys Comm, Univ Ferrara, Ist Nazl Fis Nucl, Virtual Inst Spin & QCD
DE Polarimetry; collider; RHIC; polarized beams
AB The polarized beam for RHIC is produced in the optically-pumped polarized H- ion source and then accelerated in LINAC to 200 MeV for strip-injection to booster and further accelerated 24.3 GeV in AGS for injection in RHIC. In 2009 run polarized protons was successfully accelerated to 250 GeV beam energy. The beam polarization of about 60 % at 100 GeV beam energy and 36-42 % at 250 GeV energy was measured with the H-jet and p-carbon CNI polarimeters. The gluon contribution to the proton spin was studied in collisions of longitudinally polarized proton beams at 100 x 100 GeV. At 250 x 250 GeV an intermediate boson W production with the longitudinally polarized beams was studied for the first time.
C1 [Zelenski, A.] Brookhaven Natl Lab, Upton, NY 11973 USA.
RP Zelenski, A (reprint author), Brookhaven Natl Lab, Upton, NY 11973 USA.
EM aulenbac@kph.uni-mainz.de
NR 13
TC 0
Z9 0
U1 0
U2 0
PU WORLD SCIENTIFIC PUBL CO PTE LTD
PI SINGAPORE
PA PO BOX 128 FARRER RD, SINGAPORE 9128, SINGAPORE
BN 978-981-4324-91-5
PY 2011
BP 11
EP 22
PG 12
WC Physics, Applied
SC Physics
GA BH0BK
UT WOS:000394555100002
ER

PT B
AU Makdisi, Y
   Aschenauer, E
   Atoian, G
   Bazilevsky, A
   Bunce, G
   Gill, R
   Huang, H
   Morozov, B
   Rescia, S
   Sivertz, M
   Yip, K
   Zelenski, A
   Lee, SK
   Li, X
   Alekseev, I
   Svirida, D
AF Makdisi, Y.
   Aschenauer, E.
   Atoian, G.
   Bazilevsky, A.
   Bunce, G.
   Gill, R.
   Huang, H.
   Morozov, B.
   Rescia, S.
   Sivertz, M.
   Yip, K.
   Zelenski, A.
   Lee, S. K.
   Li, X.
   Alekseev, I.
   Svirida, D.
BE Ciullo, G
   Contalbrigo, M
   Lenisa, P
TI PROTON POLARIMETRY AT THE RELATIVISTIC HEAVY ION COLLIDER
SO POLARIZED SOURCES, TARGETS AND POLARIMETRY
LA English
DT Proceedings Paper
CT 13th International Workshop on Polarized Sources, Targets and
   Polarimetry
CY SEP 07-11, 2009
CL Ferrara, ITALY
SP Int Spin Phys Comm, Univ Ferrara, Ist Nazl Fis Nucl, Virtual Inst Spin & QCD
DE Silicon detectors; polarimeters; beam polarization; polarized hydrogen
   jet
ID PP
AB The RHIC polarized proton collider employs polarimeters in each of the blue and yellow rings that utilize the analyzing power in p-carbon elastic scattering in the Coulomb Nuclear Interference (CNI) region to measure the absolute beam polarization. These are calibrated by the polarized hydrogen jet target that measures the absolute beam polarization in pp elastic scattering in the CNI region. This paper describes the status and performance of these polarimeters in the FY09 run which included both a 250 GeV/c and 100 GeV/c physics data taking period. We will describe some of the difficulties encountered and the efforts underway to improve the performance in better energy resolution, rate handling capability, and reduced systematic uncertainties.
C1 [Makdisi, Y.; Aschenauer, E.; Atoian, G.; Bazilevsky, A.; Bunce, G.; Gill, R.; Huang, H.; Morozov, B.; Rescia, S.; Sivertz, M.; Yip, K.; Zelenski, A.] Brookhaven Natl Lab, Upton, NY 11973 USA.
   [Lee, S. K.] SUNY Stony Brook, Stony Brook, NY 11794 USA.
   [Li, X.] Shandong Univ, Jinan, Peoples R China.
   [Alekseev, I.; Svirida, D.] ITEP, Moscow, Russia.
RP Makdisi, Y (reprint author), Brookhaven Natl Lab, Upton, NY 11973 USA.
EM makdisi@bnl.gov
FU U.S. Department of Energy [DE-AC02-98CH10886]; RIKEN BNL Research Center
FX We are grateful for significant technical help and support from D.
   Steski, G. Mahler, J. Ritter, T. Curcio, D. Lehn, and T. Russo and the
   BNL Tandem operations crew. Thanks to H. Okada and V. Dharmawardane for
   diligent data analyses of run 8. This work is performed under Brookhaven
   Science Associates, LLC, under contract No. DE-AC02-98CH10886 with the
   U.S. Department of Energy. Funding is also provided from the RIKEN BNL
   Research Center.
NR 8
TC 0
Z9 0
U1 0
U2 0
PU WORLD SCIENTIFIC PUBL CO PTE LTD
PI SINGAPORE
PA PO BOX 128 FARRER RD, SINGAPORE 9128, SINGAPORE
BN 978-981-4324-91-5
PY 2011
BP 69
EP 77
PG 9
WC Physics, Applied
SC Physics
GA BH0BK
UT WOS:000394555100009
ER

PT B
AU Keith, CD
AF Keith, C. D.
BE Ciullo, G
   Contalbrigo, M
   Lenisa, P
TI POLARIZED SOLID TARGETS: RECENT PROGRESS AND FUTURE PROSPECTS
SO POLARIZED SOURCES, TARGETS AND POLARIMETRY
LA English
DT Proceedings Paper
CT 13th International Workshop on Polarized Sources, Targets and
   Polarimetry
CY SEP 07-11, 2009
CL Ferrara, ITALY
SP Int Spin Phys Comm, Univ Ferrara, Ist Nazl Fis Nucl, Virtual Inst Spin & QCD
DE Polarized target; frozen spin target; dynamic nuclear polarization; HD
   Nuclear polarization
ID DYNAMIC NUCLEAR-POLARIZATION; PROTONS
AB Polarized targets, both solid and gas, are in ever-increasing demand for nuclear scattering experiments. On top of this, the technology for producing these targets is now being applied in other fields, such as materials science and medical research. In this article the author will review recent advances that have been made in the arena of solid polarized targets.
C1 [Keith, C. D.] Thomas Jefferson Natl Accelerator Facil, Newport News, VA 23606 USA.
RP Keith, CD (reprint author), Thomas Jefferson Natl Accelerator Facil, Newport News, VA 23606 USA.
EM ckeith@jlab.org
FU Jefferson Science Associates, LLC under U.S.DOE [DE-AC05-06OR23177]
FX Authored by Jefferson Science Associates, LLC under U.S.DOE Contract No.
   DE-AC05-06OR23177. The U.S. Government retains a nonexclusive, paid-up,
   irrevocable, world-wide license to publish or reproduce this manuscript
   for U.S. Government purposes.
NR 25
TC 0
Z9 0
U1 0
U2 0
PU WORLD SCIENTIFIC PUBL CO PTE LTD
PI SINGAPORE
PA PO BOX 128 FARRER RD, SINGAPORE 9128, SINGAPORE
BN 978-981-4324-91-5
PY 2011
BP 113
EP 122
PG 10
WC Physics, Applied
SC Physics
GA BH0BK
UT WOS:000394555100014
ER

PT B
AU D'Angelo, A
   Fantini, A
   Schaerf, C
   Vegna, V
   Buick, B
   Del Gobbo, S
   Richter, W
   Speiser, E
   Deur, A
   Kageya, T
   Lowry, M
   Sandorfi, A
   Wei, X
   Whisnant, CS
AF D'Angelo, A.
   Fantini, A.
   Schaerf, C.
   Vegna, V.
   Buick, B.
   Del Gobbo, S.
   Richter, W.
   Speiser, E.
   Deur, A.
   Kageya, T.
   Lowry, M.
   Sandorfi, A.
   Wei, X.
   Whisnant, C. S.
BE Ciullo, G
   Contalbrigo, M
   Lenisa, P
TI HD GAS DISTILLATION AND ANALYSIS FOR HD FROZEN SPIN TARGETS
SO POLARIZED SOURCES, TARGETS AND POLARIMETRY
LA English
DT Proceedings Paper
CT 13th International Workshop on Polarized Sources, Targets and
   Polarimetry
CY SEP 07-11, 2009
CL Ferrara, ITALY
SP Int Spin Phys Comm, Univ Ferrara, Ist Nazl Fis Nucl, Virtual Inst Spin & QCD
DE Solid polarized targets; Raman scattering; gas chromatography
ID SOLID HD; RELAXATION; HYDROGEN
AB The production of HD targets relies on a longitudinal relaxation time switch mechanism. The longitudinal relaxation time of solid HD samples strongly depends on the concentration of ortho-hydrogen and para-deuterium in pure HD. At low temperatures these contaminants decay into H2 and D2 molecular ground states and the reduction of their concentration causes a dramatic increase of the longitudinal relaxation time of H and D in the HD solid. This is obtained by aging the. target sample, keeping it at about 10 mK temperature while a 15-17 Tesla magnetic field is applied. The ortho-hydrogen and paradeuterium concentrations in the HD gas to be polarized are therefore critical parameters for the whole polarization process. A careful procedure for distilling commercial HD gas and storing the purified gas has been developed. An accurate technique to analyze the HD gas before and after the polarization procedure, which is based on gas chromatography and Raman scattering, has also been setup to optimize the aging time as a function of the initial concentration of the contaminants.
C1 [D'Angelo, A.; Fantini, A.; Schaerf, C.; Vegna, V.; Buick, B.; Del Gobbo, S.; Richter, W.] Univ Roma Tor Vergata, Dipartimento Fis, Via Ric Sci 1, I-00133 Rome, Italy.
   [D'Angelo, A.; Fantini, A.; Schaerf, C.; Vegna, V.] INFN Sez Roma Tor Vergata, I-00133 Rome, Italy.
   [Speiser, E.] ISAS Inst Analyt Sci, Berlin Dept, D-12489 Berlin, Germany.
   [Deur, A.; Kageya, T.; Lowry, M.; Sandorfi, A.; Wei, X.] Thomas Jefferson Natl Accelerator Facil, Newport News, VA 23606 USA.
   [Whisnant, C. S.] James Madison Univ, Harrisonburg, VA 22807 USA.
RP D'Angelo, A (reprint author), Univ Roma Tor Vergata, Dipartimento Fis, Via Ric Sci 1, I-00133 Rome, Italy.
EM annalisa.dangelo@roma2.infn.it
NR 7
TC 0
Z9 0
U1 0
U2 0
PU WORLD SCIENTIFIC PUBL CO PTE LTD
PI SINGAPORE
PA PO BOX 128 FARRER RD, SINGAPORE 9128, SINGAPORE
BN 978-981-4324-91-5
PY 2011
BP 123
EP 130
PG 8
WC Physics, Applied
SC Physics
GA BH0BK
UT WOS:000394555100015
ER

PT B
AU Luccio, AU
   Lin, F
   Onderwater, CJG
   Stephenson, EJ
AF Luccio, A. U.
   Lin, F.
   Onderwater, C. J. G.
   Stephenson, E. J.
BE Ciullo, G
   Contalbrigo, M
   Lenisa, P
TI TRACKING STUDIES OF SPIN COHERENCE IN COSY IN VIEW OF EDM POLARIZATION
   MEASUREMENTS
SO POLARIZED SOURCES, TARGETS AND POLARIMETRY
LA English
DT Proceedings Paper
CT 13th International Workshop on Polarized Sources, Targets and
   Polarimetry
CY SEP 07-11, 2009
CL Ferrara, ITALY
SP Int Spin Phys Comm, Univ Ferrara, Ist Nazl Fis Nucl, Virtual Inst Spin & QCD
DE Deuteron polarization; spin; accelerator
AB Measurements of the polarization of deuterons in COSY are being carried on to prepare for similar measurements for the Electric Dipole Moment (EDM) experiment being proposed at Brookhaven. Spin tracking studies are presented, in particular the study of spin coherence time of polarization survival and possible methods to increase it.
C1 [Luccio, A. U.; Lin, F.] Brookhaven Natl Lab, Upton, NY 11973 USA.
   [Onderwater, C. J. G.] KVI, Groningen, Netherlands.
   [Onderwater, C. J. G.] Univ Groningen, Groningen, Netherlands.
   [Stephenson, E. J.] Indiana Univ, Bloomington, IN USA.
RP Luccio, AU (reprint author), Brookhaven Natl Lab, Upton, NY 11973 USA.
EM luccio@bnl.gov
NR 6
TC 0
Z9 0
U1 0
U2 0
PU WORLD SCIENTIFIC PUBL CO PTE LTD
PI SINGAPORE
PA PO BOX 128 FARRER RD, SINGAPORE 9128, SINGAPORE
BN 978-981-4324-91-5
PY 2011
BP 310
EP 318
PG 9
WC Physics, Applied
SC Physics
GA BH0BK
UT WOS:000394555100038
ER

PT J
AU Uhrig, D
   Mays, J
AF Uhrig, David
   Mays, Jimmy
TI Synthesis of well-defined multigraft copolymers
SO POLYMER CHEMISTRY
LA English
DT Review
ID DOUBLE-GRAFT-COPOLYMERS; TRANSFER RADICAL POLYMERIZATION; LIVING
   ANIONIC-POLYMERIZATION; STAR-SHAPED COPOLYMERS; MOLECULAR ARCHITECTURE;
   BRANCH-POINTS; MACROMOLECULAR ARCHITECTURES; THERMOPLASTIC ELASTOMERS;
   STYRENIC MACROMONOMERS; MECHANICAL-PROPERTIES
AB This short review article focuses on significant developments made in the pursuit of well-defined graft copolymers over the past decade or so. The state-of-the-art for synthesis of the complex copolymers has been greatly advanced over this time period. Anionic polymerization techniques now allow for synthesis of narrow polydispersity multigraft copolymers with control over branch spacing, number of branch points, and branch point functionality. Other controlled/living polymerization techniques are being exploited to increase the chemical diversity of these materials. Future work in this area will focus on synthesis of more complex architectures and incorporation of three or more chemical building blocks into the materials.
C1 [Uhrig, David; Mays, Jimmy] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA.
   [Mays, Jimmy] Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA.
   [Mays, Jimmy] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA.
RP Mays, J (reprint author), Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA.
EM mays@ion.chem.utk.edu
RI Uhrig, David/A-7458-2016
OI Uhrig, David/0000-0001-8447-6708
FU Division of Scientific User Facilities, United States Department of
   Energy at Oak Ridge National Laboratory
FX This review work was supported by the Center for Nanophase Materials
   Sciences, which is sponsored at Oak Ridge National Laboratory by the
   Division of Scientific User Facilities, United States Department of
   Energy.
NR 71
TC 32
Z9 33
U1 2
U2 38
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 1759-9954
J9 POLYM CHEM-UK
JI Polym. Chem.
PY 2011
VL 2
IS 1
BP 69
EP 76
DI 10.1039/c0py00185f
PG 8
WC Polymer Science
SC Polymer Science
GA 691FW
UT WOS:000285066700006
ER

PT J
AU Polizos, G
   Tuncer, E
   Sauers, I
   More, KL
AF Polizos, Georgios
   Tuncer, Enis
   Sauers, Isidor
   More, Karren L.
TI Physical Properties of Epoxy Resin/Titanium Dioxide Nanocomposites
SO POLYMER ENGINEERING AND SCIENCE
LA English
DT Article
ID DIELECTRIC-BREAKDOWN; CARBON NANOTUBES; MECHANICAL CHARACTERIZATION;
   ELECTRICAL-PROPERTIES; NANOFIBER COMPOSITES; RESIN; CRYSTALLIZATION;
   NANODIELECTRICS; POLYMERIZATION; IRRADIATION
AB A polymeric nanocomposite system (nanodielectric) was fabricated, and its mechanical properties were determined The fabricated nanocomposite was composed of low concentrations of monodispersed titanium dioxide (TiO2) nanoparticles and an epoxy resin specially designed for cryogenic applications The monodispersed TiO2 nanoparticles were synthesized in an aqueous solution of titanium chloride and polyethylene glycol and subsequently dispersed in a commercial-grade epoxy resin (Araldite (R) 5808) Nanocomposite thin sheets were prepared at several weight fractions of TiO2 The morphology of the composites, determined by transmission electron microscopy, showed that the nanoparticles aggregated to form particle clusters The influence of thermal processing and the effect of filler dispersion on the structure property relationships were identified by differential scanning calorimetry and dynamic mechanical analysis at a broad range of temperatures The effect of the aggregates on the electrical insulation properties was determined by dieletric breakdown measurements The optical properties of the nanocomposites and their potential use as filters in the ultraviolet visible (UV-vis) range were determined by UV-vis spectroscopy POLYM ENG SCI, 51 87-93, 2011 (C) 2010 Society of Plastics Engineers
C1 [Polizos, Georgios; Tuncer, Enis; Sauers, Isidor] Oak Ridge Natl Lab, Div Fus Energy, Appl Superconduct Grp, Oak Ridge, TN 37831 USA.
   [More, Karren L.] Oak Ridge Natl Lab, Div Mat Sci & Technol, Microscopy Grp, Oak Ridge, TN 37831 USA.
RP Polizos, G (reprint author), Oak Ridge Natl Lab, Div Fus Energy, Appl Superconduct Grp, Oak Ridge, TN 37831 USA.
RI More, Karren/A-8097-2016; 
OI More, Karren/0000-0001-5223-9097; Tuncer, Enis/0000-0002-9324-4324
FU U S Department of Energy Office of Electricity Delivery and Energy
   Reliability [DE AC05 00OR22725]; Scientific User Facilities Division,
   Office of Basic Energy Sciences, U S Department of Energy
FX Contract grant sponsor U S Department of Energy Office of Electricity
   Delivery and Energy Reliability contract grant number DE AC05 00OR22725;
   Differential Scanning Calorimetry (DSC) and Dynamic Mechanical Analysis
   (DMA) research performed at Oak Ridge National Laboratory's Center for
   Nanophase Materials Sciences was sponsored by the Scientific User
   Facilities Division, Office of Basic Energy Sciences, U S Department of
   Energy
NR 55
TC 14
Z9 14
U1 1
U2 48
PU WILEY-BLACKWELL
PI MALDEN
PA COMMERCE PLACE, 350 MAIN ST, MALDEN 02148, MA USA
SN 0032-3888
J9 POLYM ENG SCI
JI Polym. Eng. Sci.
PD JAN
PY 2011
VL 51
IS 1
BP 87
EP 93
DI 10.1002/pen.21783
PG 7
WC Engineering, Chemical; Polymer Science
SC Engineering; Polymer Science
GA 702OI
UT WOS:000285903600010
ER

PT S
AU Laszlo, K
   Fluerasu, A
   Moussaid, A
   Geissler, E
AF Laszlo, Krisztina
   Fluerasu, Andrei
   Moussaid, Abdellatif
   Geissler, Erik
BE Oppermann, W
   Johannsmann, D
   Langhoff, A
   Heinrich, G
TI Kinetics of Jammed Systems: PNIPA Gels
SO POLYMER NETWORKS
SE Macromolecular Symposia
LA English
DT Proceedings Paper
CT 20th Conference on Polymer Networks Group
CY AUG 29-SEP 02, 2010
CL Goslar, GERMANY
SP German Sci Fdn (DFG), Clausthal Univ Technol, Leibniz Inst Polymer Res Dresden, State Lower Saxony
DE hydrogels; relaxation; small-angle X-ray scattering (SAXS);
   stimuli-sensitive polymers
ID VOLUME-PHASE-TRANSITION; POLY(N-ISOPROPYLACRYLAMIDE) HYDROGELS;
   LIGHT-SCATTERING; DYNAMICS
AB In the out-of-equilibrium state above the volume phase transition temperature, poly(N-isopropyl acrylamide) hydrogels deswell non-diffusively, relaxing instead by a hyperdiffusive mechanism as in jammed systems. X-ray photon correlation spectroscopy is employed to show that the unconventional relaxation properties (linear dependence of the intensity correlation function both on time and on transfer wave vector) are the consequence of uniform deswelling.
C1 [Laszlo, Krisztina] Budapest Univ Technol & Econ, Dept Phys Chem & Mat Sci, H-1521 Budapest, Hungary.
   [Fluerasu, Andrei] European Synchrotron Radiat Facil, F-38403 Grenoble, France.
   [Moussaid, Abdellatif; Geissler, Erik] Univ Fourier Grenoble, CNRS, UMR 5588, Lab Interdisciplinaire Phys, F-38402 St Martin Dheres, France.
   [Fluerasu, Andrei] Brookhaven Natl Lab, NSLS II, Upton, NY 11973 USA.
RP Laszlo, K (reprint author), Budapest Univ Technol & Econ, Dept Phys Chem & Mat Sci, H-1521 Budapest, Hungary.
EM klaszlo@mail.bme.hu; fluerasu@bnl.gov; a.moussaid@esrf.fr;
   erik.geissler@ujf-grenoble.fr
RI Laszlo, Krisztina/E-9565-2011; 
OI Laszlo, Krisztina/0000-0003-4499-3983
FU EU - Hungarian Government [GVOP-3.2.2 - 2004 -07 - 0006/3.0]; Hungarian
   National Research Fund (OTKA) [K75182]
FX We are grateful to K. Kosik for technical help. This work is based on
   measurements made at the European Synchrotron Radiation Facility on beam
   lines ID10A and BM02. Support from the EU - Hungarian Government joint
   fund GVOP-3.2.2 - 2004 -07 - 0006/3.0 and Hungarian National Research
   Fund (OTKA, grant No. K75182) is thankfully acknowledged.
NR 25
TC 1
Z9 1
U1 1
U2 10
PU WILEY-V C H VERLAG GMBH
PI WEINHEIM
PA PAPPELALLEE 3, W-69469 WEINHEIM, GERMANY
SN 1022-1360
J9 MACROMOL SYMP
PY 2011
VL 306-307
DI 10.1002/masy.201000114
PG 6
WC Polymer Science
SC Polymer Science
GA BYH85
UT WOS:000298857300004
ER

PT J
AU Grubbs, RB
AF Grubbs, Robert B.
TI Nitroxide-Mediated Radical Polymerization: Limitations and Versatility
SO POLYMER REVIEWS
LA English
DT Review
DE aminoxyl-mediated radical polymerization; AMRP; nitroxide-mediated
   radical polymerization; NMP; controlled radical polymerization;
   reversible-deactivation radical polymerization; RDRP
ID SUPERCRITICAL CARBON-DIOXIDE; CHITOSAN-TEMPO MACROINITIATOR;
   RING-OPENING POLYMERIZATIONS; AMPHIPHILIC BLOCK-COPOLYMERS; FREE
   EMULSION POLYMERIZATION; MOLECULAR-WEIGHT DEVELOPMENT; HOMOGENEOUS
   AQUEOUS-SOLUTION; WATER-SOLUBLE HOMOPOLYMERS; DOUBLE CLICK REACTIONS;
   IN-SITU NMP
AB Since its introduction in the early 1990s, nitroxide-mediated radical polymerization (NMP) has been widely adopted for the preparation of a panoply of new polymer architectures. While NMP provides a number of advantages for the preparation of specific types of polymers, several inherent limitations with NMP have led to the more widespread use of other reversible-deactivation radical polymerization (RDRP) methods, chiefly atom transfer radical polymerization (ATRP) and reversible addition-fragmentation-chain transfer (RAFT) polymerization, in polymer synthesis. This short review discusses strategies that have been adopted for dealing with the difficulties of NMP and also surveys the use of NMP to prepare new polymers and copolymers over the past several years.
C1 [Grubbs, Robert B.] SUNY Stony Brook, Dept Chem, Stony Brook, NY 11794 USA.
   [Grubbs, Robert B.] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA.
RP Grubbs, RB (reprint author), SUNY Stony Brook, Dept Chem, Stony Brook, NY 11794 USA.
EM robert.grubbs@stonybrook.edu
RI Paquette, Joseph/O-4271-2015
OI Paquette, Joseph/0000-0001-6023-5125
NR 269
TC 145
Z9 146
U1 12
U2 166
PU TAYLOR & FRANCIS INC
PI PHILADELPHIA
PA 530 WALNUT STREET, STE 850, PHILADELPHIA, PA 19106 USA
SN 1558-3724
EI 1558-3716
J9 POLYM REV
JI Polym. Rev.
PY 2011
VL 51
IS 2
BP 104
EP 137
AR PII 936906252
DI 10.1080/15583724.2011.566405
PG 34
WC Polymer Science
SC Polymer Science
GA 756XE
UT WOS:000290047300002
ER

PT S
AU Holcomb, GR
AF Holcomb, G. R.
BE Oakey, JE
TI Steam oxidation in steam boiler and turbine environments
SO POWER PLANT LIFE MANAGEMENT AND PERFORMANCE IMPROVEMENT
SE Woodhead Publishing Series in Energy
LA English
DT Article; Book Chapter
DE oxidation; scale; spallation; steam; boiler; turbine; superheater;
   reheater; ferritic steels; austenitic steels; Ni-base superalloys;
   advanced ultra-supercritical
ID COAL POWER-PLANTS; OXIDE HYDROXIDE EVAPORATION; WATER-VAPOR; ALLOYS;
   RATES; VOLATILIZATION; KINETICS; CHROMIA; STEELS; 304L
AB Steam oxidation is important to the successful long-term operation of steam boilers and turbines. The detrimental consequences of oxide scale formation are section loss, reduced heat transfer, and the possibility of oxide spallation. Subjects important to the understanding of steam oxidation are presented, including a description of the environment found in steam boilers and turbines, oxidation thermodynamics, oxidation kinetics, scale morphologies, and scale spallation. In most cases the discussion is focused on existing power plants, but due to interest in advanced ultra-supercritical (A-USC) power production, additional information will also be given for these systems. Related topics will be introduced on steam oxidation management, spallation models, and future trends.
C1 US DOE, Natl Energy Technol Lab, Albany, OR 97321 USA.
RP Holcomb, GR (reprint author), US DOE, Natl Energy Technol Lab, 1450 Queen Ave SW, Albany, OR 97321 USA.
EM gordon.holcomb@netl.doe.gov
NR 72
TC 0
Z9 0
U1 1
U2 5
PU WOODHEAD PUBL LTD
PI CAMBRIDGE
PA ABINGTON HALL ABINGTON, CAMBRIDGE CB1 6AH, CAMBS, ENGLAND
SN 2044-9364
BN 978-1-84569-726-6
J9 WOODHEAD PUBL SER EN
PY 2011
IS 23
BP 453
EP 489
D2 10.1533/9780857093806
PG 37
WC Energy & Fuels; Engineering, Mechanical
SC Energy & Fuels; Engineering
GA BZU01
UT WOS:000302959700012
ER

PT B
AU McLerran, L
AF McLerran, Larry
BE Zichichi, A
TI Strongly Interacting Matter at High Energy Density
SO PREDICTED AND TOTALLY UNEXPECTED IN THE ENERGY FRONTIER OPENED BY LHC
SE Subnuclear Series
LA English
DT Proceedings Paper
CT 46th International School of Subnuclear Physics
CY AUG 29-SEP 07, 2008
CL Erice, ITALY
SP Acad Sci Estonia Georgia Lithuania Russia & Ukraine, Chinese Acad Sci, Commiss European Communities, European Phys Soc, Italian Minist Educ, Univ Sci Res, Sicilian Reg Govt, Weizmann Inst Sci, World Federat Sci, World Lab
ID GAUGE VECTOR-MESONS; GLUON DISTRIBUTION-FUNCTIONS; GROUND-STATE ENERGY;
   FINITE-TEMPERATURE; QUARK LIBERATION; MONTE-CARLO; TRANSVERSE-MOMENTUM;
   LARGE NUCLEI; SMALL-X; QCD
AB This lecture concerns the properties of strongly interacting matter (which is described by Quantum Chromodynamics) at very high energy density. I review the properties of matter at high temperature, discussing the deconfinement phase transition. At high baryon density and low temperature, large AT, arguments are developed which suggest that high baryonic density matter is a third form of matter, Quarkyonic Matter, that is distinct from confined hadronic matter and deconfined matter. I finally discuss the Color Glass Condensate which controls the high 'energy limit of QCD, and forms the low x part of a hadron wavefunction. The Glasma is introduced as matter formed by the Color Glass Condensate which eventually thermalizes into a Quark Gluon Plasma.
C1 [McLerran, Larry] Brookhaven Natl Lab, Riken Brookhaven Ctr, Upton, NY 11973 USA.
   [McLerran, Larry] Brookhaven Natl Lab, Dept Phys, Upton, NY 11973 USA.
RP McLerran, L (reprint author), Brookhaven Natl Lab, Riken Brookhaven Ctr, Upton, NY 11973 USA.
FU US Department of Energy [DE-AC02-98CH0886]
FX This manuscript has been authorized under Contract No. DE-AC02-98CH0886
   with the US Department of Energy.
NR 58
TC 0
Z9 0
U1 0
U2 0
PU WORLD SCIENTIFIC PUBL CO PTE LTD
PI SINGAPORE
PA PO BOX 128 FARRER RD, SINGAPORE 9128, SINGAPORE
BN 978-981-4340-20-5
J9 SUBNUCL SER
PY 2011
VL 46
BP 423
EP 450
PG 28
WC Physics, Nuclear
SC Physics
GA BH0BQ
UT WOS:000394555700015
ER

PT B
AU Tannenbaum, MJ
AF Tannenbaum, M. J.
BE Zichichi, A
TI Results from PHENIX at RHIC
SO PREDICTED AND TOTALLY UNEXPECTED IN THE ENERGY FRONTIER OPENED BY LHC
SE Subnuclear Series
LA English
DT Proceedings Paper
CT 46th International School of Subnuclear Physics
CY AUG 29-SEP 07, 2008
CL Erice, ITALY
SP Acad Sci Estonia Georgia Lithuania Russia & Ukraine, Chinese Acad Sci, Commiss European Communities, European Phys Soc, Italian Minist Educ, Univ Sci Res, Sicilian Reg Govt, Weizmann Inst Sci, World Federat Sci, World Lab
ID PROTON-PROTON COLLISIONS; P-P COLLISIONS; ENERGY-LOSS; CERN-ISR; MATTER;
   SUPPRESSION
C1 [Tannenbaum, M. J.] Brookhaven Natl Lab, Dept Phys, 510c, Upton, NY 11973 USA.
RP Tannenbaum, MJ (reprint author), Brookhaven Natl Lab, Dept Phys, 510c, Upton, NY 11973 USA.
EM mjt@bnl.gov
FU U.S. Department of Energy [DE-AC02-98CH10886]
FX Research supported by U.S. Department of Energy, DE-AC02-98CH10886.
NR 26
TC 0
Z9 0
U1 0
U2 0
PU WORLD SCIENTIFIC PUBL CO PTE LTD
PI SINGAPORE
PA PO BOX 128 FARRER RD, SINGAPORE 9128, SINGAPORE
BN 978-981-4340-20-5
J9 SUBNUCL SER
PY 2011
VL 46
BP 477
EP 497
PG 21
WC Physics, Nuclear
SC Physics
GA BH0BQ
UT WOS:000394555700017
ER

PT B
AU Szilard, R
   Zhang, HB
AF Szilard, Ronaldo
   Zhang, Hongbin
GP ASME
TI LIFE BEYOND 60 YEARS: THE IMPORTANCE OF SUSTAINING THE CURRENT FLEET OF
   LIGHT WATER REACTORS IN THE US AND THE R&D NEEDS
SO PROCEEDINGS OF THE 18TH INTERNATIONAL CONFERENCE ON NUCLEAR ENGINEERING
   2010, VOL 1
LA English
DT Proceedings Paper
CT 18th International Conference on Nuclear Engineering (ICONE-18)
CY MAY 17-21, 2010
CL Xian, PEOPLES R CHINA
SP Amer Soc Mech Engn, Nucl Engn Div, Japan Soc Mech Engn, Chinese Nucl Soc
AB The current fleet of 104 nuclear power plants in the U.S. began their operation with 40 years operating licenses. About half of these plants have their licenses renewed to 60 years and most of the remaining plants are anticipated to pursue license extension to 60 years. With the superior performance of the current fleet and formidable costs of building new nuclear power plants, there has been significant interest to extend the lifetime of the current fleet even further from 60 years to 80 years. This paper addresses some of the key long term technical challenges and identifies R&D needs related to the long term safe and economic operation of the current fleet.
C1 [Szilard, Ronaldo; Zhang, Hongbin] Idaho Natl Lab, Idaho Falls, ID 83415 USA.
RP Szilard, R (reprint author), Idaho Natl Lab, Idaho Falls, ID 83415 USA.
NR 29
TC 1
Z9 1
U1 0
U2 0
PU AMER SOC MECHANICAL ENGINEERS
PI NEW YORK
PA THREE PARK AVENUE, NEW YORK, NY 10016-5990 USA
BN 978-0-7918-4929-3
PY 2011
BP 7
EP 16
PG 10
WC Engineering, Mechanical; Nuclear Science & Technology
SC Engineering; Nuclear Science & Technology
GA BFH12
UT WOS:000319843100002
ER

PT B
AU March-Leuba, J
   Wang, WD
   Huang, TL
AF March-Leuba, Jose
   Wang, Weidong
   Huang, Tai L.
GP ASME
TI A STUDY OF THE EFFECT OF MIXED CORES ON THE STABILITY OF BWRS
SO PROCEEDINGS OF THE 18TH INTERNATIONAL CONFERENCE ON NUCLEAR ENGINEERING
   2010, VOL 4 PTS A AND B
LA English
DT Proceedings Paper
CT 18th International Conference on Nuclear Engineering (ICONE-18)
CY MAY 17-21, 2010
CL Xian, PEOPLES R CHINA
SP Amer Soc Mech Engn, Nucl Engn Div, Japan Soc Mech Engineers, Chinese Nucl Soc
AB Cores loaded with a mixture of fuel types are known to reduce stability margins. Mixed fuel cores have become more common as utilities change fuel suppliers, or when fuel vendors upgrade their fuel designs to take advantage of improved thermal and mechanical margins. This paper studies some of the physical processes that reduce the stability of mixed cores.
   A number of runs have been performed using the LAPUR6 stability code to evaluate the effect on mixed cores on the stability of a typical BWR. To this end, two fuel types have been set up with two different single-phase to two-phase pressure drop ratios by artificially adjusting the spacer and inlet orifice friction coefficients. The flow and pressure drop characteristics of both fuels have been matched at full flow, full power conditions. All manufacturers match the pressure drop of new fuels so that the flow distributions among the new and old fuel elements operating at the same power are approximately constant. The critical power ratio and thermo-mechanical criteria are typically limiting at full power; therefore matching the flow performance at full power maximizes the margin to these criteria.
   Stability is of concern at low flows, especially at natural circulation, where the thermal-hydraulic conditions are significantly different from full flow and power. Our simulations show that even if two fuel elements are perfectly matched at full flow, the axial void fraction distribution changes significantly when the flow is reduced to natural circulation conditions and the two fuel elements are not fully thermal-hydraulically compatible at the reduced flows. Basically, the two fuel types set up two separate natural circulation lines, and one of the fuel types essentially starves the other from flow. Since stability has such a strong dependence with channel flow, the reactor stability is controlled by the fuel type that has the smaller flow at natural circulation.
   A counterintuitive result of this study shows that, in general, loading a more stable fuel type into a mixed core has the opposite effect, and the stability margin of that mixed core is lower until the new, more stable fuel becomes dominant. Because of the burnable Gadolinium in most modem BWR fuels, the highest reactivity fuel elements are the once-burned. Loading a more stable fuel type starves the flow of the high-reactivity older fuel, reducing the stability margin.
C1 [March-Leuba, Jose] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA.
   [Wang, Weidong; Huang, Tai L.] US Nucl Regulatory Commiss, Washington, DC USA.
RP March-Leuba, J (reprint author), Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA.
NR 5
TC 0
Z9 0
U1 0
U2 0
PU AMER SOC MECHANICAL ENGINEERS
PI NEW YORK
PA THREE PARK AVENUE, NEW YORK, NY 10016-5990 USA
BN 978-0-7918-4932-3
PY 2011
BP 163
EP +
PG 2
WC Engineering, Mechanical; Nuclear Science & Technology
SC Engineering; Nuclear Science & Technology
GA BFH10
UT WOS:000319842900018
ER

PT B
AU Johnson, RW
   McIlroy, HM
   Johnson, RC
   Christensen, DP
AF Johnson, Richard W.
   McIlroy, Hugh M.
   Johnson, Ryan C.
   Christensen, Daniel P.
GP ASME
TI UNDESIRABLE FLOW BEHAVIOR IN A PROPOSED VALIDATION DATA SET
SO PROCEEDINGS OF THE 18TH INTERNATIONAL CONFERENCE ON NUCLEAR ENGINEERING
   2010, VOL 4 PTS A AND B
LA English
DT Proceedings Paper
CT 18th International Conference on Nuclear Engineering (ICONE-18)
CY MAY 17-21, 2010
CL Xian, PEOPLES R CHINA
SP Amer Soc Mech Engn, Nucl Engn Div, Japan Soc Mech Engineers, Chinese Nucl Soc
AB The next generation nuclear plant (NGNP), whose development is supported by the U. S. Department of Energy, will be a very high temperature reactor (VHTR). The VHTR is a single-phase helium-cooled reactor that will provide helium at up to 800 degrees C. The prospect of a coolant at these temperatures circulating in the reactor vessel demands that careful analysis be performed to ensure that excessively hot spots are not created and that sufficient mixing of the coolant is obtained. Computational fluid dynamics (CFD) coupled with heat transfer will be used to perform the desired analyses. However, primarily because of the imperfect nature of modeling turbulent flow, any CFD calculations used to perform nuclear reactor safety analysis must be validated against experimental data. Experimental data have been taken in a scaled section of the lower plenum of a prismatic VHTR at the matched index of refraction (MIR) facility at the Idaho National Laboratory. These data were taken with the intent that they be examined for use as validation data. A series of investigations have been conducted to assess the MIR data. Issues that have already been examined include the extent of the required computational domain, the outlet boundary condition, the inlet data and the effect of the turbulence model. One of the jets that flow into the model impacts on a wedge, which represents a portion of a hexagonal graphite block that is part of the inner wall of the lower plenum. The nature of the flow below this particular jet is such that a randomly varying recirculation zone is created. This recirculation zone is seen to change in size, causing a relatively long-time scale of motion or disturbance on the flow downstream. It is concluded that such a feature is undesirable in a validation data set, firstly because of its apparent random nature and, secondly, because to obtain an appropriate longtime average would be impractical because of the compute time required. It is found that by eliminating the first of the four inlet jets into the scaled model, the resulting recirculation zone is rendered stable.
C1 [Johnson, Richard W.; McIlroy, Hugh M.] Idaho Natl Lab, Idaho Falls, ID 83401 USA.
   [Johnson, Ryan C.; Christensen, Daniel P.] Brigham Young Univ, INL Summer Intern, Provo, UT USA.
RP Johnson, RW (reprint author), Idaho Natl Lab, Idaho Falls, ID 83401 USA.
EM Rich.Johnson@inl.gov; Hugh.McIlroy@inl.gov
FU Battelle Energy Alliance, LLC; U.S. Department of Energy
   [DE-AC07-051D14517]
FX This manuscript has been authored by Battelle Energy Alliance, LLC under
   Contract No. DE-AC07-051D14517 with the U.S. Department of Energy.
NR 8
TC 0
Z9 0
U1 0
U2 1
PU AMER SOC MECHANICAL ENGINEERS
PI NEW YORK
PA THREE PARK AVENUE, NEW YORK, NY 10016-5990 USA
BN 978-0-7918-4932-3
PY 2011
BP 507
EP +
PG 2
WC Engineering, Mechanical; Nuclear Science & Technology
SC Engineering; Nuclear Science & Technology
GA BFH10
UT WOS:000319842900061
ER

PT B
AU Liou, JCP
   Parks, DL
   Schultz, RR
AF Liou, Jim C. P.
   Parks, Donald L.
   Schultz, Richard R.
GP ASME
TI A CRITERION FOR THE ONSET OF AIR INGRESS IN VHTR BY AIR INTRUSION
SO PROCEEDINGS OF THE 18TH INTERNATIONAL CONFERENCE ON NUCLEAR ENGINEERING
   2010, VOL 4 PTS A AND B
LA English
DT Proceedings Paper
CT 18th International Conference on Nuclear Engineering (ICONE-18)
CY MAY 17-21, 2010
CL Xian, PEOPLES R CHINA
SP Amer Soc Mech Engn, Nucl Engn Div, Japan Soc Mech Engineers, Chinese Nucl Soc
ID GRAVITY CURRENTS; WEDGE
AB The projected prismatic and pebble-bed pre-conceptual designs for the Very High Temperature Reactor (VHTR) both have large diameter, horizontally-oriented, exit ducts that lead hot helium from the core exit through the lower plenum to the balance-of-plant. In the event a significant leak is present in the exit duct the system will depressurize and the possibility of air ingress into first the lower plenum and then the core must be considered.
   The intrusion of air against helium flow is driven by the weight difference between the two fluids. Thus the potential for air intrusion always exists. Whether such a phenomenon will actually occur is not as clear. This paper proposes a simple criterion for the onset of air intrusion. The criterion is expressed in terms of a densimetric Froude number (the inverse of the bulk Richardson number) and a scaled pressure difference between the duct exit and the containment. The pressure difference is rendered dimensionless by dividing it with the product of the duct radius and the difference of specific weight of the two fluids. The dimensionless variables in the criterion enable its validity be verified by experiments using fluids other than helium and air.
   This paper presents the development of this criterion and experimental validation using water and biodiesel as the testing fluids. The relevance and application of this criterion to VHTR air ingress scenarios are described.
C1 [Liou, Jim C. P.; Parks, Donald L.] Univ Idaho, Moscow, ID 83844 USA.
   [Schultz, Richard R.] Idaho Natl Lab, Idaho Falls, ID 83415 USA.
RP Liou, JCP (reprint author), Univ Idaho, Moscow, ID 83844 USA.
NR 13
TC 0
Z9 0
U1 0
U2 1
PU AMER SOC MECHANICAL ENGINEERS
PI NEW YORK
PA THREE PARK AVENUE, NEW YORK, NY 10016-5990 USA
BN 978-0-7918-4932-3
PY 2011
BP 785
EP +
PG 2
WC Engineering, Mechanical; Nuclear Science & Technology
SC Engineering; Nuclear Science & Technology
GA BFH10
UT WOS:000319842900096
ER

PT B
AU Oh, CH
   Kim, ES
AF Oh, Chang H.
   Kim, Eung S.
GP ASME
TI VALIDATIONS OF CFD CODE FOR DENSITY-GRADIENT DRIVEN AIR INGRESS
   STRATIFIED FLOW
SO PROCEEDINGS OF THE 18TH INTERNATIONAL CONFERENCE ON NUCLEAR ENGINEERING
   2010, VOL 6
LA English
DT Proceedings Paper
CT 18th International Conference on Nuclear Engineering (ICONE-18)
CY MAY 17-21, 2010
CL Xian, PEOPLES R CHINA
SP Amer Soc Mech Engn, Nucl Engn Div, Japan Soc Mech Engn, Chinese Nucl Soc
ID LOCK-EXCHANGE
AB Air ingress into a very high temperature gas-cooled reactor (VHTR) is an important phenomenon to consider because the air oxidizes the reactor core and lower plenum where the graphite structure supports the core region in the gas turbine modular helium reactor (GT-MHR) design, thus jeopardizing the reactor's safety. Validating the computational fluid dynamics (CFD) code used to analyze the air ingress phenomena is therefore an essential part of the safety analysis and the ultimate computation required for licensing.
   An experimental data set collected by ETH Zurich on a lock exchange experiment (Grobelbauser et al., Lowe et al. 2002; Lowe et al. 2005; and Shin et al. 2004) was selected for the validation. The experiment was based on a series of lock exchange flows with gases of different density ratios varying from 0.046 to 0.9 in a closed channel of a square cross-section. The focus was on the quantitative measurement of front velocities of the gravity current flows. The experiment results cover the full range of gas intrusions heavy as well as light-for the gravity current flows in the lock exchange situations.
   FLUENT CFD code (ANSYS Fluent 2008) was used. The calculated results showed very good agreement with the experimental data. A number of tables and comparison plots are included to summarize the estimated current speeds. The current speed obtained by experimental data was 1.25 m/s and that of the simulation was 1.19 m/s. This result indicates that the deviation of the simulation is only 4.8% that of the experimental data.
C1 [Oh, Chang H.; Kim, Eung S.] Idaho Natl Lab, Idaho Falls, ID 83415 USA.
RP Oh, CH (reprint author), Idaho Natl Lab, Idaho Falls, ID 83415 USA.
EM chang.Oh@inl.gov
NR 9
TC 0
Z9 0
U1 0
U2 1
PU AMER SOC MECHANICAL ENGINEERS
PI NEW YORK
PA THREE PARK AVENUE, NEW YORK, NY 10016-5990 USA
BN 978-0-7918-4934-7
PY 2011
BP 201
EP 209
PG 9
WC Engineering, Mechanical; Nuclear Science & Technology
SC Engineering; Nuclear Science & Technology
GA BFI70
UT WOS:000320008700027
ER

PT B
AU Grover, SB
   Petti, DA
   Maki, JT
AF Grover, S. Blaine
   Petti, David A.
   Maki, John T.
GP ASME
TI MISSION AND STATUS OF THE FIRST TWO NEXT GENERATION NUCLEAR PLANT FUEL
   IRRADIATION EXPERIMENTS IN THE ADVANCED TEST REACTOR
SO PROCEEDINGS OF THE 18TH INTERNATIONAL CONFERENCE ON NUCLEAR ENGINEERING
   2010, VOL 6
LA English
DT Proceedings Paper
CT 18th International Conference on Nuclear Engineering (ICONE-18)
CY MAY 17-21, 2010
CL Xian, PEOPLES R CHINA
SP Amer Soc Mech Engn, Nucl Engn Div, Japan Soc Mech Engn, Chinese Nucl Soc
AB The United States Department of Energy's Next Generation Nuclear Plant (NGNP) Advanced Gas Reactor (AGR) Fuel Development and Qualification Program will be irradiating up to nine low enriched uranium (LEU) tri-isotopic (TRISO) particle fuel (in compact form) experiments in the Advanced Test Reactor (ATR) located at the Idaho National Laboratory (INL). The ATR has a long history of irradiation testing in support of reactor development and the INL has been designated as the United States Department of Energy's lead laboratory for nuclear energy development.
   These irradiations and fuel development are being accomplished to support development of the next generation reactors in the United States, and the irradiations will be completed over the next five to six years to support demonstration and qualification of new TRISO coated particle fuel for use in high temperature gas reactors. The goals of the irradiation experiments are to provide irradiation performance data to support fuel process development, to qualify fuel for normal operating conditions, to support development and validation of fuel performance and fission product transport models and codes, and to provide irradiated fuel and materials for post irradiation examination (PIE) and safety testing. The experiments, which will each consist of multiple separate capsules, will be irradiated in an inert sweep gas atmosphere with individual on-line temperature monitoring and control of each capsule. The sweep gas will also have on-line fission product monitoring on its effluent to track performance of the fuel in each individual capsule during irradiation.
   The first experiment (designated AGR-1) started irradiation in December 2006 and completed a very successful irradiation in early November 2009. The second experiment (AGR-2) is currently being fabricated and assembled for insertion in the ATR in the early to mid calendar 2010. The design of test trains, the support systems and the fission product monitoring system used to monitor and control the experiment during irradiation will be discussed. In addition, the purpose and differences between the first two experiments will be compared, and updated information on the design and status of AGR-2 is provided. The preliminary irradiation results for the AGR-1 experiment are also presented.
C1 [Grover, S. Blaine; Petti, David A.; Maki, John T.] Idaho Natl Lab, Idaho Falls, ID 83415 USA.
RP Grover, SB (reprint author), Idaho Natl Lab, Idaho Falls, ID 83415 USA.
EM Blaine.Grover@inl.gov; Dave.Petti@inl.gov; John.Maki@inl.gov
NR 5
TC 0
Z9 0
U1 0
U2 1
PU AMER SOC MECHANICAL ENGINEERS
PI NEW YORK
PA THREE PARK AVENUE, NEW YORK, NY 10016-5990 USA
BN 978-0-7918-4934-7
PY 2011
BP 311
EP 320
PG 10
WC Engineering, Mechanical; Nuclear Science & Technology
SC Engineering; Nuclear Science & Technology
GA BFI70
UT WOS:000320008700040
ER

PT B
AU Harvego, EA
   Schultz, RR
   Crane, RL
AF Harvego, Edwin A.
   Schultz, Richard R.
   Crane, Ryan L.
GP ASME
TI DEVELOPMENT OF A STANDARD FOR VERIFICATION AND VALIDATION OF SOFTWARE
   USED TO CALCULATE NUCLEAR SYSTEM THERMAL FLUIDS BEHAVIOR
SO PROCEEDINGS OF THE 18TH INTERNATIONAL CONFERENCE ON NUCLEAR ENGINEERING
   2010, VOL 6
LA English
DT Proceedings Paper
CT 18th International Conference on Nuclear Engineering (ICONE-18)
CY MAY 17-21, 2010
CL Xian, PEOPLES R CHINA
SP Amer Soc Mech Engn, Nucl Engn Div, Japan Soc Mech Engineers, Chinese Nucl Soc
AB With the resurgence of nuclear power and increased interest in advanced nuclear reactors as an option to supply abundant energy without the associated greenhouse gas emissions of the more conventional fossil fuel energy sources, there is a need to establish internationally recognized standards for the verification and validation (V&V) of software used to calculate the thermal-hydraulic behavior of advanced reactor designs for both normal operation and hypothetical accident conditions. To address this need, ASME (American Society of Mechanical Engineers) Standards and Certification has established the V&V 30 Committee, under the jurisdiction of the V&V Standards Committee, to develop a consensus standard for verification and validation of software used for design and analysis of advanced reactor systems. The initial focus of this committee will be on the V&V of system analysis and computational fluid dynamics (CFD) software for nuclear applications. To limit the scope of the effort, the committee will further limit its focus to software to be used in the licensing of High-Temperature Gas-Cooled Reactors. In this framework, the Standard should conform to Nuclear Regulatory Commission (NRC) and other regulatory practices, procedures and methods for licensing of nuclear power plants as embodied in the United States (U.S.) Code of Federal Regulations and other pertinent documents such as Regulatory Guide 1.203, "Transient and Accident Analysis Methods" and NUREG-0800, "NRC Standard Review Plan". In addition, the Standard should be consistent with applicable sections of ASME NQA-1-2008 "Quality Assurance Requirements for Nuclear Facility Applications (QA)". This paper describes the general requirements for the proposed V&V 30 Standard, which includes; (a) applicable NRC and other regulatory requirements for defining the operational and accident domain of a nuclear system that must be considered if the system is to 457 be licensed, (b) the corresponding calculation domain of the software that should encompass the nuclear operational and accident domain to be used to study the system behavior for licensing purposes, (c) the definition of the scaled experimental data set required to provide the basis for validating the software, (d) the ensemble of experimental data sets required to populate the validation matrix for the software in question, and (e) the practices and procedures to be used when applying a validation standard. Although this initial effort will focus on software for licensing of High-Temperature Gas-Cooled Reactors, it is anticipated that the practices and procedures developed for this Standard can eventually be extended to other nuclear and non-nuclear applications.
C1 [Harvego, Edwin A.; Schultz, Richard R.] Idaho Natl Lab, Idaho Falls, ID 83415 USA.
   [Crane, Ryan L.] Amer Soc Mech Engn, New York, NY USA.
RP Harvego, EA (reprint author), Idaho Natl Lab, Idaho Falls, ID 83415 USA.
FU U.S. Department of Energy; Office of Nuclear Energy; Next Generation
   Nuclear Plant
FX This work was supported by the U.S. Department of Energy, Office of
   Nuclear Energy, Next Generation Nuclear Plant project.
NR 6
TC 0
Z9 0
U1 0
U2 0
PU AMER SOC MECHANICAL ENGINEERS
PI NEW YORK
PA THREE PARK AVENUE, NEW YORK, NY 10016-5990 USA
BN 978-0-7918-4934-7
PY 2011
BP 457
EP +
PG 2
WC Engineering, Mechanical; Nuclear Science & Technology
SC Engineering; Nuclear Science & Technology
GA BFI70
UT WOS:000320008700062
ER

PT B
AU Yang, XL
   Miley, GH
   Flippo, KA
   Hora, H
AF Yang, Xiaoling
   Miley, George H.
   Flippo, Kirk A.
   Hora, Heinrich
GP ASME
TI DEUTERON BEAM DRIVEN FAST IGNITION
SO PROCEEDINGS OF THE 18TH INTERNATIONAL CONFERENCE ON NUCLEAR ENGINEERING
   2010, VOL 6
LA English
DT Proceedings Paper
CT 18th International Conference on Nuclear Engineering (ICONE-18)
CY MAY 17-21, 2010
CL Xian, PEOPLES R CHINA
SP Amer Soc Mech Engn, Nucl Engn Div, Japan Soc Mech Engineers, Chinese Nucl Soc
ID PROTON-BEAMS; LASER; FUSION; HYDROGEN; TARGETS
AB Fast Ignition is recognized as the most promising approach to achieving the high energy gain target performance needed for commercial inertial confinement fusion (ICF). However, there are great difficulties related to the traditional approach of generating a relativistic electron beam and then focusing it on the hot "spark" region (hot spot) of the compressed target. One promising alternate approach that has been proposed by researchers at LLNL and LANL is the laser generation of a proton beam in an "interaction foil" to ignite the target. However, the total proton flux supplied from hydrogen adsorbed on the foil surface is too small to generate the desired proton flux threshold. In more recent studies it has been found that ions heavier than protons would provide better focusing on the hot spot if ways to efficiently generate them can be found. Here we propose to utilize a new "Deuterium Cluster "type structure as the laser interaction foil to generate an energetic deuteron beam as the fast igniter. The ultra high density deuterium in the cluster structure promises much higher total flux for deuterons than for traditional protons. Also, deuterons will serve very important dual purposes the deuteron deposition in the target hot spot will not only provide heating but also fuse with fuel as they slow down in the target. The resulting fusion alphas serve to provide added heating, reducing the input requirement. If the physics works as anticipated, this novel type of interaction foil can efficiently generate energetic deuterons during intense laser pulses. The massive yield of deuterons generated from our cluster material through laser acceleration, should turn out to be the most efficient way of FT of the DT fuel, and making the dream of near-term commercialization of FI fusion more achievable.
C1 [Yang, Xiaoling; Miley, George H.] Univ Illinois, Dept Nucl Plasma & Radiol Engn, 103 S Goodwin Ave, Urbana, IL 61801 USA.
   [Flippo, Kirk A.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA.
   [Hora, Heinrich] Univ New South Wales Sydney, Dept Theoret Phys, Sydney, NSW, Australia.
RP Yang, XL (reprint author), Univ Illinois, Dept Nucl Plasma & Radiol Engn, 103 S Goodwin Ave, Urbana, IL 61801 USA.
EM xlyang@illinois.edu; ghmiley@illinois.edu; kflippo@lanl.gov;
   h.hora@unsw.edu.au
OI Flippo, Kirk/0000-0002-4752-5141
NR 22
TC 0
Z9 0
U1 0
U2 0
PU AMER SOC MECHANICAL ENGINEERS
PI NEW YORK
PA THREE PARK AVENUE, NEW YORK, NY 10016-5990 USA
BN 978-0-7918-4934-7
PY 2011
BP 629
EP +
PG 2
WC Engineering, Mechanical; Nuclear Science & Technology
SC Engineering; Nuclear Science & Technology
GA BFI70
UT WOS:000320008700087
ER

PT J
AU Jewell, B
   Beaver, J
AF Jewell, Brian
   Beaver, Justin
BE Armistead, L
TI Host-Based Data Exfiltration Detection via System Call Sequences
SO PROCEEDINGS OF THE 6TH INTERNATIONAL CONFERENCE ON INFORMATION WARFARE
   AND SECURITY
LA English
DT Proceedings Paper
CT 6th International Conference on Information Warfare and Security (ICIW)
CY MAR 17-18, 2011
CL George Washington Univ, Washington, DC
HO George Washington Univ
DE data exfiltration; data security; intrusion detection
ID INTRUSION DETECTION
AB The host-based detection of malicious data exfiltration activities is currently a sparse area of research and mostly limited to methods that analyze network traffic or signature based detection methods that target specific processes. In this paper we explore an alternative method to host-based detection that exploits sequences of system calls and new collection methods that allow us to catch these activities in real time. We show that system call sequences can be found to reach a steady state across processes and users, and explore the viability of new methods as heuristics for profiling user behaviors.
C1 [Jewell, Brian] Tennessee Technol Univ, Cookeville, TN 38505 USA.
   [Beaver, Justin] Oak Ridge Natl Lab, Oak Ridge, TN USA.
RP Jewell, B (reprint author), Tennessee Technol Univ, Cookeville, TN 38505 USA.
EM bcjewell21@tntech.edu; beaverjm@ornl.gov
FU UT-Battelle, LLC [DE-AC05-00OR22725]; U.S. Department of Energy
FX The views and conclusions contained in this document are those of the
   authors. This manuscript has been authored by UT-Battelle, LLC, under
   contract DE-AC05-00OR22725 with the U.S. Department of Energy. The
   United States Government retains and the publisher, by accepting the
   article for publication, acknowledges that the United States Government
   retains a non-exclusive, paid-up, irrevocable, world-wide license to
   publish or reproduce the published form of this manuscript, or allow
   others to do so, for United States Government purposes.
NR 22
TC 0
Z9 0
U1 0
U2 0
PU ACAD  CONFERENCES LTD
PI NR READING
PA CURTIS FARM, KIDMORE END, NR READING, RG4 9AY, ENGLAND
BN 978-1-906638-92-4
PY 2011
BP 134
EP 142
PG 9
WC Computer Science, Theory & Methods
SC Computer Science
GA BET38
UT WOS:000318019700016
ER

PT S
AU Walsh, TF
   Aquino, W
   Bonnet, M
AF Walsh, Timothy F.
   Aquino, Wilkins
   Bonnet, Marc
BE DeRoeck, G
   Degrande, G
   Lombaert, G
   Muller, G
TI Inverse Identification of Viscoelastic Material Properties using an
   Error in Constitutive Equations Approach
SO PROCEEDINGS OF THE 8TH INTERNATIONAL CONFERENCE ON STRUCTURAL DYNAMICS,
   EURODYN 2011
SE EURODYN-International Conference on Structural Dynamics
LA English
DT Proceedings Paper
CT 8th International Conference on Structural Dynamics (EURODYN)
CY JUL 04-06, 2011
CL Leuven, BELGIUM
DE Inverse problems; Error in Constitutive Equations; Viscoelasticity
AB This work presents a methodology based on the concept of error in constitutive equations for the inverse reconstruction of viscoelastic properties using steady-state dynamics. The ECE algorithm presented herein consists of two main steps. In the first step, kinematically admissible strains and dynamically admissible stresses are generated through two auxiliary forward problems. In the second step, a new update of the complex shear and bulk moduli as functions of frequency are obtained by minimizing an ECE functional that measures the discrepancy between the kinematically admissible strains and the dynamically admissible stresses. The feasibility of the methodology is demonstrated through two numerical experiments. It was found that the magnitude and phase of the complex shear modulus can be accurately reconstructed in the presence of noise, while the magnitude of the bulk modulus is more sensitive to noise and can be reconstructed with less accuracy, in general, than the shear modulus. Furthermore, the phase of the bulk modulus, which is related to energy dissipation, can be accurately reconstructed.
C1 [Walsh, Timothy F.] Sandia Natl Labs, Albuquerque, NM 87185 USA.
   [Aquino, Wilkins] Cornell Univ, Sch Civil & Environm Engn, Ithaca, NY 14853 USA.
   [Bonnet, Marc] ENSTA, Dept Appl Math, UMR CNRS ENSTA INRIA 7231, POems, Paris, France.
RP Walsh, TF (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA.
EM tfwalsh@sandia.gov; wa27@cornell.edu; mbonnet@ensta.fr
NR 4
TC 0
Z9 0
U1 0
U2 0
PU EUROPEAN ASSOC STRUCTURAL DYNAMICS
PI MUNICH
PA C/O LEHRSTUHL BAUMECHANIK, TECHNISCHE UNIV MUNCHEN, ARCISSTRASSE 21,
   MUNICH, D-80290, GERMANY
SN 2311-9020
BN 978-90-760-1931-4
J9 EURODYN
PY 2011
BP 2564
EP 2568
PG 5
WC Engineering, Civil
SC Engineering
GA BE0RB
UT WOS:000366660802087
ER

PT B
AU Oh, CH
   Kim, ES
AF Oh, Chang H.
   Kim, Eung S.
GP ASME
TI STUDY ON AIR INGRESS MITIGATION METHODS IN THE VERY HIGH TEMPERATURE GAS
   COOLED REACTOR (VHTR)
SO PROCEEDINGS OF THE ASME/JSME 8TH THERMAL ENGINEERING JOINT CONFERENCE
   2011, VOL 1 PTS A AND B
LA English
DT Proceedings Paper
CT 8th ASME/JSME Thermal Engineering Joint Conference
CY MAR 13-17, 2011
CL Honolulu, HI
SP Amer Soc Mecg Engn, Japan Soc Mech Engn
AB An air-ingress accident followed by a pipe break is considered as a critical event for a very high temperature gas-cooled reactor (VHTR) safety. Following helium depressurization, it is anticipated that unless countermeasures are taken, air will enter the core through the break leading to oxidation of the in-core graphite structure. Thus, without mitigation features, this accident might lead to severe exothermic chemical reactions of graphite and oxygen depending on the accident scenario and the design. Under extreme circumstances, a loss of core structural integrity may occur along with excessive release of radiological inventory.
   Idaho National Laboratory under the auspices of the US. Department of Energy is performing research and development (R&D) that focuses on key phenomena important during challenging scenarios that may occur in the VHTR. Phenomena Identification and Ranking Table (PIRT) studies to date have identified the air ingress event, following on the heels of a VHTR depressurization, as very important (Oh et al. 2006, Schultz et al. 2006). Consequently, the development of advanced air ingress-related models and verification and validation (V&V) requirements are part of the experimental validation plan.
   This paper discusses about various air-ingress mitigation concepts applicable for the VHTRs. The study begins with identifying important factors (or phenomena) associated with the air-ingress accident using a root-cause analysis. By preventing main causes of the important events identified in the root-cause diagram, the basic air-ingress mitigation ideas can be conceptually derived The main concepts include (I) preventing structural degradation of graphite supporters; (2) preventing local stress concentration in the supporter; (3) preventing graphite oxidation; (4) preventing air ingress; (5) preventing density gradient driven flow; (6) preventing fluid density gradient; (7) preventing fluid temperature gradient; (7) preventing high temperature. Based on the basic concepts listed above, various air-ingress mitigation methods are proposed in this study. Among them, the following one mitigation idea was extensively investigated using computational fluid dynamic codes (CFD) in terms of helium injection in the lower plenum.
   The main idea of the helium injection method is to replace air in the core and the lower plenum upper part by buoyancy force. This method reduces graphite oxidation damage in the severe locations of the reactor inside. To validate this method, CFD simulations are addressed here. A simple 2-D CFD model was developed based on the GT-MHR 600MWt as a reference design. The simulation results showed that the helium replaces the air flow into the core and significantly reduces the air concentration in the core and bottom reflector potentially protecting oxidation damage. According to the simulation results, even small helium flow was sufficient to remove air in the core, mitigating the air-ingress successfully.
C1 [Oh, Chang H.; Kim, Eung S.] Idaho Natl Lab, Idaho Falls, ID 83415 USA.
RP Oh, CH (reprint author), Idaho Natl Lab, Idaho Falls, ID 83415 USA.
NR 7
TC 0
Z9 0
U1 0
U2 0
PU AMER SOC MECHANICAL ENGINEERS
PI NEW YORK
PA THREE PARK AVENUE, NEW YORK, NY 10016-5990 USA
BN 978-0-7918-5454-9
PY 2011
BP 357
EP 364
PG 8
WC Engineering, Mechanical
SC Engineering
GA BFH11
UT WOS:000319843000045
ER

PT B
AU Jensen, C
   Xing, CH
   Ban, H
   Phillips, J
AF Jensen, Colby
   Xing, Changhu
   Ban, Heng
   Phillips, Jeffrey
GP ASME
TI VALIDATION OF A THERMAL CONDUCTIVITY MEASUREMENT SYSTEM FOR FUEL
   COMPACTS
SO PROCEEDINGS OF THE ASME/JSME 8TH THERMAL ENGINEERING JOINT CONFERENCE
   2011, VOL 1 PTS A AND B
LA English
DT Proceedings Paper
CT 8th ASME/JSME Thermal Engineering Joint Conference
CY MAR 13-17, 2011
CL Honolulu, HI
SP Amer Soc Mech Engineers, Japan Soc Mech Engineers
ID APPARATUS
AB A high temperature guarded-comparative-longitudinal heat flow measurement system has been built to measure the thermal conductivity of a composite nuclear fuel compact. It is a steady-state measurement device designed to operate over a temperature range of 300 K to 1200 K. No existing apparatus is currently available for obtaining the thermal conductivity of the composite fuel in a non-destructive manner due to the compact's unique geometry and composite nature. The current system design has been adapted from ASTM E 1225. As a way to simplify the design and operation of the system, it uses a unique radiative heat sink to conduct heat away from the sample column. A finite element analysis was performed on the measurement system to analyze the associated error for various operating conditions. Optimal operational conditions have been discovered through this analysis and results are presented. Several materials have been measured by the system and results are presented for stainless steel 304, inconel 625, and 99.95% pure iron covering a range of thermal conductivities of 10 W/m*K to 70 W/m*K. A comparison of the results has been made to data from existing literature.
C1 [Jensen, Colby; Xing, Changhu; Ban, Heng] Utah State Univ, Dept Mech & Aerosp Engn, 4130 Old Main Hill, Logan, UT 84341 USA.
   [Phillips, Jeffrey] Idaho Natl Lab, Idaho Falls, ID 83415 USA.
RP Jensen, C (reprint author), Utah State Univ, Dept Mech & Aerosp Engn, 4130 Old Main Hill, Logan, UT 84341 USA.
EM colby.jensen@aggiemail.usu.edu
FU U.S. Department of Energy, Office of Nuclear Energy; DOE Idaho
   Operations Office [DE-AC07-051D14517]; Department of Energy Nuclear
   Energy University Programs Graduate Fellowship
FX Work supported by the U.S. Department of Energy, Office of Nuclear
   Energy, under DOE Idaho Operations Office Contract DE-AC07-051D14517.
   Work performed by Colby Jensen is supported under a Department of Energy
   Nuclear Energy University Programs Graduate Fellowship.
NR 14
TC 0
Z9 0
U1 0
U2 0
PU AMER SOC MECHANICAL ENGINEERS
PI NEW YORK
PA THREE PARK AVENUE, NEW YORK, NY 10016-5990 USA
BN 978-0-7918-5454-9
PY 2011
BP 1265
EP +
PG 3
WC Engineering, Mechanical
SC Engineering
GA BFH11
UT WOS:000319843000150
ER

PT B
AU Siahpush, A
   Crepeau, J
AF Siahpush, Ali
   Crepeau, John
GP ASME
TI SCALE ANALYSIS OF CONVECTIVE MELTING WITH INTERNAL HEAT GENERATION
SO PROCEEDINGS OF THE ASME/JSME 8TH THERMAL ENGINEERING JOINT CONFERENCE
   2011, VOL 1 PTS A AND B
LA English
DT Proceedings Paper
CT 8th ASME/JSME Thermal Engineering Joint Conference
CY MAR 13-17, 2011
CL Honolulu, HI
SP Amer Soc Mech Engineers, Japan Soc Mech Engineers
ID NATURAL-CONVECTION; CAVITY
AB Using a scale analysis approach, we model phase change (melting) for pure materials which generate internal heat for small Stefan numbers (approximately one). The analysis considers conduction in the solid phase and natural convection, driven by internal heat generation, in the liquid regime. The model is applied for a constant surface temperature boundary condition where the melting temperature is greater than the surface temperature in a cylindrical geometry. We show the time scales in which conduction and convection heat transfer dominate.
C1 [Siahpush, Ali] Idaho Natl Lab, Idaho Falls, ID 83415 USA.
   [Crepeau, John] Univ Idaho, Moscow, Russia.
RP Siahpush, A (reprint author), Idaho Natl Lab, Idaho Falls, ID 83415 USA.
NR 17
TC 0
Z9 0
U1 0
U2 1
PU AMER SOC MECHANICAL ENGINEERS
PI NEW YORK
PA THREE PARK AVENUE, NEW YORK, NY 10016-5990 USA
BN 978-0-7918-5454-9
PY 2011
BP 1641
EP +
PG 3
WC Engineering, Mechanical
SC Engineering
GA BFH11
UT WOS:000319843000191
ER

PT B
AU Bedick, CR
   Beer, SK
   Casleton, KH
   Chorpening, BT
   Shaw, DW
   Yip, MJ
AF Bedick, Clinton R.
   Beer, Stephen K.
   Casleton, Kent H.
   Chorpening, Benjamin T.
   Shaw, David W.
   Yip, M. Joseph
GP ASME
TI RADIATIVE PROPERTY MEASUREMENTS OF OXY-FUEL FLAMES
SO PROCEEDINGS OF THE ASME/JSME 8TH THERMAL ENGINEERING JOINT CONFERENCE
   2011, VOL 1 PTS A AND B
LA English
DT Proceedings Paper
CT 8th ASME/JSME Thermal Engineering Joint Conference
CY MAR 13-17, 2011
CL Honolulu, HI
SP Amer Soc Mecg Engn, Japan Soc Mech Engn
ID RESOLUTION TRANSMISSION MEASUREMENTS; MOLECULAR SPECTROSCOPIC DATABASE;
   HIGH-TEMPERATURE; BAND; CO2; CALIBRATION; BURNER; VAPOR; MODEL; FLAT
AB As part of the DOE Existing Plants, Emissions and Capture (EPEC) program, oxy-combustion is being investigated as a method to simplify) carbon capture and reduce the parasitic energy penalties associated with separating CO2 from a dilute flue gas. Gas-phase radiation heat transfer in boilers becomes significant when shifting from air-firing to oxy-combustion, and must be accurately represented in models. Currently, radiative property data are not widely available in the literature for conditions appropriate to this environment.
   In order to facilitate the development and validation of accurate oxy-combustion models, NETL conducted a series of studies to measure radiation properties of oxy-fuel flames at adiabatic flame temperatures of 1750 - 1950K, and product molar concentrations ranging from 95% CO2 to 100% steam, determined by equilibrium calculations. Transmission coefficients were measured as a function of wavelength using a mid-IR imaging spectrometer and a blackbody radiation source. Additionally, flame temperatures were calculated using data collected within CO2 and H2O absorption bands. Experimental results were compared to two statistical narrow-band models and experimental data from literature sources. These comparisons showed good overall agreement, although differences between the models and experimental results were noted, particularly for the R branch of the 2.7 mu m H2O band.
C1 [Bedick, Clinton R.; Beer, Stephen K.; Casleton, Kent H.; Chorpening, Benjamin T.; Shaw, David W.; Yip, M. Joseph] US DOE, Natl Energy Technol Lab, Morgantown, WV USA.
RP Bedick, CR (reprint author), US DOE, Natl Energy Technol Lab, Morgantown, WV USA.
NR 27
TC 0
Z9 0
U1 3
U2 4
PU AMER SOC MECHANICAL ENGINEERS
PI NEW YORK
PA THREE PARK AVENUE, NEW YORK, NY 10016-5990 USA
BN 978-0-7918-5454-9
PY 2011
BP 1925
EP 1934
PG 10
WC Engineering, Mechanical
SC Engineering
GA BFH11
UT WOS:000319843000227
ER

PT B
AU Nakos, JT
   Brown, AL
AF Nakos, James T.
   Brown, Alexander L.
GP ASME
TI SCHMIDT-BOELTER HEAT FLUX GAGE SENSITIVITY COEFFICIENTS IN RADIATIVE AND
   CONVECTIVE ENVIRONMENTS
SO PROCEEDINGS OF THE ASME/JSME 8TH THERMAL ENGINEERING JOINT CONFERENCE
   2011, VOL 2
LA English
DT Proceedings Paper
CT 8th ASME/JSME Thermal Engineering Joint Conference
CY MAR 13-17, 2011
CL Honolulu, HI
SP Amer Soc Mecg Engn, Japan Soc Mech Engn
AB Commercial Schmidt-Boelter heat flux gages are always calibrated by using a radiative heat flux source where convection is minimized This is because one can establish a reliable link to a National Institute of Standards and Technology (NIST) calibration standard. To the authors' knowledge, no NEST traceable link exists for convective heat flux calibration: When heat flux gages are used in typical applications, convection is often not negligible.
   It has been common practice to assume that the sensitivity coefficient supplied by the manufacturer also applies for convective environments. This assumption is believed to be incorrect. If incorrect, this would result in uncertainties larger than typically reported (e.g., +/- 3%).
   This paper analyzes the heat transfer from an idealized Schmidt-Boelter heat flux gage. The analysis shows that the theoretical sensitivity coefficients in purely radiative and convective environments are not the same and, in fact, differ by the emissivity of the gage surface. The implication of this difference is that the accuracy specification supplied by the manufacturer (typically +/- 3%) is not correct for measurement applications where convection is not negligible.
C1 [Nakos, James T.; Brown, Alexander L.] Sandia Natl Labs, Fire & Aerosol Sci Dept, Albuquerque, NM 87185 USA.
RP Nakos, JT (reprint author), Sandia Natl Labs, Fire & Aerosol Sci Dept, POB 5800, Albuquerque, NM 87185 USA.
NR 10
TC 0
Z9 0
U1 2
U2 3
PU AMER SOC MECHANICAL ENGINEERS
PI NEW YORK
PA THREE PARK AVENUE, NEW YORK, NY 10016-5990 USA
BN 978-0-7918-5455-6
PY 2011
BP 45
EP 51
PG 7
WC Engineering, Mechanical
SC Engineering
GA BFH13
UT WOS:000319843200007
ER

PT B
AU Aggarwal, SK
   Longman, DE
AF Aggarwal, S. K.
   Longman, D. E.
GP ASME
TI A Computational Study on the Effects of Pre-Ignition Processes on Diesel
   Engine Combustion and Emissions
SO PROCEEDINGS OF THE ASME/JSME 8TH THERMAL ENGINEERING JOINT CONFERENCE
   2011, VOL 2
LA English
DT Proceedings Paper
CT 8th ASME/JSME Thermal Engineering Joint Conference
CY MAR 13-17, 2011
CL Honolulu, HI
SP Amer Soc Mech Engineers, Japan Soc Mech Engineers
ID SPRAY
AB There has been significant progress in reducing NOx and particulate emissions from diesel engines. However, many challenges remain particularly in view of the global energy issues and increasingly stringent emission regulations. Several recent efforts have focused on achieving low-temperature, premixed combustion for simultaneously reducing NOx and PM emissions, but without any detrimental effect on fuel consumption and energy density. Various strategies being explored include homogeneously charged compression ignition (HCCI), reducing flame temperature through excessive EGR, enhancing premixed combustion by controlling injection parameters, and promoting premixing by using early injection and low cetane number fuels. The present study is aimed at examining the effects of injection timing, initial gas temperature, and cylinder and piston wall temperatures on the spray processes, and thereby on the ignition, combustion and emission characteristics in a diesel engine. The reacting two-phase flow field in a 1.9L, 4-cylinder GM diesel engine is simulated using a CFD code 'CONVERGE', which employs an innovative cut-cell Cartesian method for grid generation, and a semi-detailed reaction mechanism for n-heptane combustion. A 51.430 sector with a single hole is considered to simulate the 7-hole common-rail injector. Results indicate that while the initial gas temperature does not affect the spray and combustion behavior qualitatively, it modifies combustion temperatures and thus NOx emissions noticeably. On the other hand, the piston and cylinder wall temperatures qualitatively influence the spray behavior and thereby the combustion and emission behavior. The injection timing has a strong influence on the spray and mixture formation processes, and thus on the combustion and emission characteristics. Delaying the start of injection (SOI) can lead to a significant reduction in NOx formation with only a moderate increase in soot formation. A detailed analysis of the spray and combustion processes indicated two main fuel consumption regions, one near the piston bowl wall and the other in the main spray near the injector. Fuel consumption in the first region mainly follows the conventional diesel combustion model involving rich premixed burning and diffusion burning, while that in the second region involves premixed combustion. As the SOI is delayed, the spray impingement on the piston bowl wall increases, causing more fuel consumption in the first region, which leads to reduction in NOx but increase in soot formation, indicating a tradeoff between NOx and soot emissions. However, with further delay in the SOI, the amount of fuel consumption in the first region increases significantly, while that in the main spray region involves lean premixed combustion. The net effect is a significant reduction in NOx with only a moderate increase in soot emission. Future studies will focus on the effects of modifying the level of premixing and the ignition delay on diesel engine combustion and emission.
C1 [Aggarwal, S. K.] Univ Illinois, Dept Mech & Ind Engn, Chicago, IL 60607 USA.
   [Longman, D. E.] Argonne Natl Lab, Argonne, IL USA.
RP Aggarwal, SK (reprint author), Univ Illinois, Dept Mech & Ind Engn, Chicago, IL 60607 USA.
EM ska@uic.edu
FU U.S. Department of Energy Office of Vehicle Technology [6F-00004]
FX This research was partially supported by the U.S. Department of Energy
   Office of Vehicle Technology (ANL Contract # 6F-00004) under the
   management of Mr. Gurpreet Singh. Dr. Stephen Ciatti was the technical
   monitor.
NR 21
TC 0
Z9 0
U1 1
U2 2
PU AMER SOC MECHANICAL ENGINEERS
PI NEW YORK
PA THREE PARK AVENUE, NEW YORK, NY 10016-5990 USA
BN 978-0-7918-5455-6
PY 2011
BP 549
EP +
PG 2
WC Engineering, Mechanical
SC Engineering
GA BFH13
UT WOS:000319843200070
ER

PT B
AU Brundage, AL
AF Brundage, Aaron L.
GP ASME
TI MODELING COMPRESSIVE REACTION IN SHOCK-DRIVEN SECONDARY GRANULAR
   EXPLOSIVES
SO PROCEEDINGS OF THE ASME/JSME 8TH THERMAL ENGINEERING JOINT CONFERENCE
   2011, VOL 2
LA English
DT Proceedings Paper
CT 8th ASME/JSME Thermal Engineering Joint Conference
CY MAR 13-17, 2011
CL Honolulu, HI
SP Amer Soc Mecg Engn, Japan Soc Mech Engn
ID TO-DETONATION TRANSITION
AB Hexanitrostilbene (HNS) is a secondary, granular explosive with a wide usage in commercial and governmental sectors. For example, HNS is used in the aerospace industry as boosters in rockets, in the oil and gas industry in linear shaped charge designs in wellbore perforating guns, and in a number of applications in the US Department of Energy (DOE) and Department of Defense (DoD). In many of these applications, neat granules of HNS are pressed without binder and device performance is achieved with shock initiation of the powdered bed. Previous studies have demonstrated that powdered explosives do not transmit sharp shocks, but produce dispersive compaction waves. These compaction waves can induce combustion in the material, leading to a phenomenon termed Deflagration-to-Detonation Transition (DDT). The Baer-Nunziato (B-N) multiphase model was developed to predict compressive reaction in granular energetic materials due to shock and non-shock inputs using non-equilibrium multiphase mixture theory. The B-N model was fit to historical data of HNS, and this model was used to predict recent impact experiments where samples pressed to approximately 60% of theoretical maximum density (TMD) were shock loaded by high-velocity flyers [1]. Shock wave computations were performed using CTH, an Eulerian, multimaterial, multidimensional, finite-volume shock physics code developed at Sandia National Laboratories [2]. Predicted interface velocities using the B-N model were shown to be in good agreement with the measurements. Furthermore, an uncertainty quantification study was performed and the computational results are presented with best estimates of uncertainty.
C1 Sandia Natl Labs, Engn Sci Ctr, Albuquerque, NM 87185 USA.
RP Brundage, AL (reprint author), Sandia Natl Labs, Engn Sci Ctr, POB 5800, Albuquerque, NM 87185 USA.
EM albrund@sandia.gov
NR 23
TC 0
Z9 0
U1 0
U2 1
PU AMER SOC MECHANICAL ENGINEERS
PI NEW YORK
PA THREE PARK AVENUE, NEW YORK, NY 10016-5990 USA
BN 978-0-7918-5455-6
PY 2011
BP 621
EP 630
PG 10
WC Engineering, Mechanical
SC Engineering
GA BFH13
UT WOS:000319843200078
ER

PT B
AU Brown, AL
   Metzinger, KE
AF Brown, Alexander L.
   Metzinger, Kurt E.
GP ASME
TI COMPUTATIONAL TEST DESIGN FOR HIGH-SPEED LIQUID IMPACT AND DISPERSAL
SO PROCEEDINGS OF THE ASME/JSME 8TH THERMAL ENGINEERING JOINT CONFERENCE
   2011, VOL 2
LA English
DT Proceedings Paper
CT 8th ASME/JSME Thermal Engineering Joint Conference
CY MAR 13-17, 2011
CL Honolulu, HI
SP Amer Soc Mech Engineers, Japan Soc Mech Engineers
AB Transportation accidents frequently involve liquids dispersing in the atmosphere. An example is that of aircraft impacts, which often result in spreading fuel and a subsequent fire. Predicting the resulting environment is of interest for design, safety, and forensic applications. This environment is challenging for many reasons, one among them being the disparate time and length scales that must be resolved for an accurate physical representation of the problem. A recent computational method appropriate for this class of problems has been developed for modeling the impact and subsequent liquid spread. This involves coupling a structural dynamics code to a turbulent computational fluid mechanics reacting flow code. Because the environment intended to be simulated with this capability is difficult to instrument and costly to test, the existing validation data are of limited scope, relevance, and quality.
   A rocket sled test is being performed where a scoop moving through a water channel is being used to brake a pusher sled. We plan to instrument this test to provide appropriate scale data for validating the new modeling capability. The intent is to get high fidelity data on the break-up and evaporation of the water that is ejected from the channel as the sled is braking. These two elements are critical to fireball formation for this type of event involving fuel in the place of water. We demonstrate our capability in this paper by describing the pre-test predictions which are used to locate instrumentation for the actual test. We also present a sensitivity analysis to understand the implications of length scale assumptions on the prediction results.
C1 [Brown, Alexander L.] Sandia Natl Labs, Fire & Aerosol Sci Dept, POB 5800, Albuquerque, NM 87185 USA.
   [Metzinger, Kurt E.] Sandia Natl Labs, Dept Solid Mech, Albuquerque, NM 87185 USA.
RP Brown, AL (reprint author), Sandia Natl Labs, Fire & Aerosol Sci Dept, POB 5800, Albuquerque, NM 87185 USA.
EM albrown@sandia.gov; kemetzi@sandia.gov
FU U.S. Department of Energy [DE-AC04-94AL85000]
FX This manuscript has been authored by Sandia Corporation under Contract
   No. DE-AC04-94AL85000 with the U.S. Department of Energy.
NR 11
TC 0
Z9 0
U1 0
U2 0
PU AMER SOC MECHANICAL ENGINEERS
PI NEW YORK
PA THREE PARK AVENUE, NEW YORK, NY 10016-5990 USA
BN 978-0-7918-5455-6
PY 2011
BP 723
EP +
PG 2
WC Engineering, Mechanical
SC Engineering
GA BFH13
UT WOS:000319843200089
ER

PT B
AU Phinney, LM
   Lu, WY
   Serrano, JR
AF Phinney, Leslie M.
   Lu, Wei-Yang
   Serrano, Justin R.
GP ASME
TI RAMAN AND INFRARED THERMOMETRY FOR MICROSYSTEMS
SO PROCEEDINGS OF THE ASME/JSME 8TH THERMAL ENGINEERING JOINT CONFERENCE
   2011, VOL 3
LA English
DT Proceedings Paper
CT 8th ASME/JSME Thermal Engineering Joint Conference
CY MAR 13-17, 2011
CL Honolulu, HI
SP Amer Soc Mech Engineers, Japan Soc Mech Engineers
ID TEMPERATURE-MEASUREMENT; THERMAL-BEHAVIOR; ACTUATORS; POLYSILICON;
   SILICON
AB This paper compares measurements made by Raman and infrared thermometry on a SOT (silicon on insulator) bent-beam thermal microactuator. Both techniques are noncontact and used to experimentally measure temperatures along the legs and on the shuttle of the thermal microactuators. Raman thermometry offers micron spatial resolution and measurement uncertainties of +/- 10 K; however, typical data collection times are a minute per location leading to measurement times on the order of hours for a complete temperature profile. Infrared thermometry obtains a full-field measurement so the data collection time is much shorter; however, the spatial resolution is lower and calibrating the system for quantitative measurements is challenging. By obtaining thermal profiles on the same SOT thermal microactuator, the relative strengths and weaknesses of the two techniques are assessed.
C1 [Phinney, Leslie M.; Serrano, Justin R.] Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA.
   [Lu, Wei-Yang] Sandia Natl Labs, Livermore, CA USA.
RP Phinney, LM (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA.
FU U.S. Depai ment of Energy; Sandia Corporation
FX This manuscript has been authored by Sandia Corporation under Contract
   No. DE-AC04-94AL85000 with the U.S. Depai ment of Energy. The United
   States Government retains and the publisher, by accepting the article
   for publication, acknowledges that the United States Government retains
   a non-exclusive, paid-up, irrevocable, world-wide license to publish or
   reproduce the published form of this manuscript, or allow others to do
   so, for United States Government purposes.
NR 22
TC 0
Z9 0
U1 0
U2 2
PU AMER SOC MECHANICAL ENGINEERS
PI NEW YORK
PA THREE PARK AVENUE, NEW YORK, NY 10016-5990 USA
BN 978-0-7918-5456-3
PY 2011
BP 45
EP +
PG 2
WC Engineering, Mechanical
SC Engineering
GA BFH14
UT WOS:000319843300006
ER

PT B
AU Hopkins, PE
   Duda, JC
   Norris, PM
AF Hopkins, Patrick E.
   Duda, John C.
   Norris, Pamela M.
GP ASME
TI CONTRIBUTIONS OF ANHARMONIC PHONON INTERACTIONS TO THERMAL BOUNDARY
   CONDUCTANCE
SO PROCEEDINGS OF THE ASME/JSME 8TH THERMAL ENGINEERING JOINT CONFERENCE
   2011, VOL 3
LA English
DT Proceedings Paper
CT 8th ASME/JSME Thermal Engineering Joint Conference
CY MAR 13-17, 2011
CL Honolulu, HI
SP Amer Soc Mech Engineers, Japan Soc Mech Engineers
ID ELECTRONIC KAPITZA CONDUCTANCE; SUPERLATTICE NANOWIRES;
   MOLECULAR-DYNAMICS; MISMATCH MODEL; THIN-FILMS; CONDUCTIVITY;
   INTERFACES; RESISTANCE; TRANSPORT; HEAT
AB Continued reduction of characteristic dimensions in nanosystems has given rise to increasing importance of material interfaces on the overall system performance. With regard to thermal transport, this increases the need for a better fundamental understanding of the processes affecting interfacial thermal transport, as characterized by the thermal boundary conductance. When thermal boundary conductance is driven by phononic scattering events, accurate predictions of interfacial transport must account for anharmonic phononic coupling as this affects the thermal transmission. In this paper, a new model for phononic thermal boundary conductance is developed that takes into account anharonic coupling, or inelastic scattering events, at the interface between two materials. Previous models for thermal boundary conductance are first reviewed, including the Diffuse Mismatch Model, which only consdiers elastic phonon scattering events, and earlier attempts to account for inelastic phonon scattering, namely, the Maximum Transmission Model and the Higher Harmonic Inelastic model. A new model is derived, the Anharmonic Inelastic Model, which provides a more physical consideration of the effects of inelastic scattering on thermal boundary conductance. This is accomplished by considering specific ranges of phonon frequency interactions and phonon number density conservation. Thus, this model considers the contributions of anharmonic, inelastically scattered phonons to thermal boundary conductance. This new Anharmonic Inelastic Model shows excellent agreement between model predictions and experimental data at the Pb/diamond interface due to its ability to account for the temperature dependent changing phonon population in diamond, which can couple anharmonically with multiple phonons in Pb.
C1 [Hopkins, Patrick E.] Sandia Natl Labs, Engn Sci Ctr, POB 5800, Albuquerque, NM 87185 USA.
   [Duda, John C.; Norris, Pamela M.] Univ Virginia, Dept Mech & Aero Engn, Charlottesville, VA 22904 USA.
RP Hopkins, PE (reprint author), Sandia Natl Labs, Engn Sci Ctr, POB 5800, Albuquerque, NM 87185 USA.
EM pehopki@sandia.gov
FU Sandia Corporation under [DE-AC04-94AL85000]; U.S. Department of Energy
FX This manuscript has been authored by Sandia Corporation under Contract
   No. DE-AC04-94AL85000 with the U.S. Department of Energy. The United
   States Government retains and the publisher, by accepting this article
   for publication, acknowledges that the United States Government retains
   a non-exclusive, paid-up, irrevocable, world-wide license to publish or
   reproduce the published form of this manuscript, or allow others to do
   so, for United States Government purposes.
NR 54
TC 0
Z9 0
U1 1
U2 2
PU AMER SOC MECHANICAL ENGINEERS
PI NEW YORK
PA THREE PARK AVENUE, NEW YORK, NY 10016-5990 USA
BN 978-0-7918-5456-3
PY 2011
BP 53
EP +
PG 4
WC Engineering, Mechanical
SC Engineering
GA BFH14
UT WOS:000319843300007
ER

PT B
AU Hopkins, PE
   Kaehr, BJ
   Dunphy, D
   Brinker, CJ
AF Hopkins, Patrick E.
   Kaehr, Bryan J.
   Dunphy, Darren
   Brinker, C. Jeffrey
GP ASME
TI ESTIMATING DENSITY REDUCTION AND PHONON LOCALIZATION FROM OPTICAL
   THERMAL CONDUCTIVITY MEASUREMENTS OF POROUS SILICA AND AEROGEL THIN
   FILMS
SO PROCEEDINGS OF THE ASME/JSME 8TH THERMAL ENGINEERING JOINT CONFERENCE
   2011, VOL 3
LA English
DT Proceedings Paper
CT 8th ASME/JSME Thermal Engineering Joint Conference
CY MAR 13-17, 2011
CL Honolulu, HI
SP Amer Soc Mech Engineers, Japan Soc Mech Engineers
ID METAL-FILMS; THERMOREFLECTANCE; TRANSPORT; PLATEAU; SOLIDS
AB In this work, we measure the thermal conductivity of mesoporous silica and aerogel thin-films using a non-destructive optical technique: time domain thermoreflectance (TDTR). Due to the rough surfaces of the optically transparent silica-based films, we evaporate an Al film on a glass cover slide and fabricate the silica structures directly on the Al film, providing a "probe-through-the-glass" configuration for TDTR measurements. This allows the thermal conductivity of mesoporous silica and aerogel thin films to be measured with traditional TDTR analyses. As the thermoreflectance response is highly dependent on the thermal effusivity of the porous structures, we estimate the density of the films by varying the heat capacity in our analysis. This density determination assumes that the solid matrix in the silica structure has the thermal conductivity as bulk SiO2, which is valid if all the lattice vibrations are localized, consistent with the minimum thermal conductivity concept. We independently determine the density of the porous silica films with nitrogen sorption measurements of thin films using a surface acoustic wave (SAW) technique. The difference between the determined from the SAW technique and that estimated by the TDTR effusivity analysis lends insight into the relative contributions of localized and propagating modes to thermal transport.
C1 [Hopkins, Patrick E.; Kaehr, Bryan J.; Brinker, C. Jeffrey] Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA.
   [Dunphy, Darren; Brinker, C. Jeffrey] Univ New Mexico, Dept Chem & Nucl Engn, Adv Mat Lab, Albuquerque, NM 87106 USA.
RP Hopkins, PE (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA.
EM pehopki@sandia.gov
FU Sandia Corporation [DE-AC04-94AL85000]; U.S. Department of Energy
FX This manuscript has been authored by Sandia Corporation under Contract
   No. DE-AC04-94AL85000 with the U.S. Department of Energy. The United
   States Government retains and the publisher, by accepting this article
   for publication, acknowledges that the United States Government retains
   a non-exclusive, paid-up, irrevocable, world-wide license to publish or
   reproduce the published form of this manuscript, or allow others to do
   so, for United States Government purposes.
NR 26
TC 0
Z9 0
U1 0
U2 3
PU AMER SOC MECHANICAL ENGINEERS
PI NEW YORK
PA THREE PARK AVENUE, NEW YORK, NY 10016-5990 USA
BN 978-0-7918-5456-3
PY 2011
BP 67
EP +
PG 3
WC Engineering, Mechanical
SC Engineering
GA BFH14
UT WOS:000319843300008
ER

PT B
AU Harris, T
   Martinez, J
   Shaner, E
   Swartzentruber, B
   Huang, JY
   Sullivan, J
   Chen, G
AF Harris, Tom
   Martinez, Julio
   Shaner, Eric
   Swartzentruber, Brian
   Huang, Jianyu
   Sullivan, John
   Chen, Gang
GP ASME
TI A PLATFORM FOR THERMAL PROPERTY MEASUREMENTS AND TRANSMISSION ELECTRON
   MICROSCOPY OF NANOSTRUCTURES
SO PROCEEDINGS OF THE ASME/JSME 8TH THERMAL ENGINEERING JOINT CONFERENCE
   2011, VOL 3
LA English
DT Proceedings Paper
CT 8th ASME/JSME Thermal Engineering Joint Conference
CY MAR 13-17, 2011
CL Honolulu, HI
SP Amer Soc Mech Engineers, Japan Soc Mech Engineers
ID WALL CARBON NANOTUBE; CONDUCTIVITY; CONDUCTANCE; DEPOSITION; NANOWIRES;
   FILMS; GAN
AB Measurements of the electrical and thermal transport properties of one-dimensional nanostructures (e.g., nanotubes and nanowires) typically are obtained without detailed knowledge of the specimens atomic-scale structure or defects. To address this deficiency, we have developed a microfabricated, chip-based characterization platform that enables both transmission electron microscopy (TEM) of atomic structure and defects as well as measurement of the thermal transport properties of individual nanostructures. The platform features a suspended heater line that contacts a suspended nanostructure/nanowire at its midpoint, which is placed on the platform using in-situ scanning electron microscope nanomanipulators. Because the nanostructure is suspended across a through-hole, we have used TEM to characterize the atomic and defect structure (dislocations, stacking faults, etc.) of the test sample. As a model study, we report the use of this platform to measure the thermal conductivity and defect structure of GaN nanowires. The utilization of this platform for the measurements of other nanostructures will also be discussed.
C1 [Harris, Tom; Martinez, Julio; Shaner, Eric; Swartzentruber, Brian; Huang, Jianyu; Sullivan, John] Sandia Natl Labs, Ctr Integrated Nanotechnol, Albuquerque, NM 87123 USA.
   [Chen, Gang] MIT, Dept Mech Engn, Cambridge, MA 02139 USA.
RP Harris, T (reprint author), Sandia Natl Labs, Ctr Integrated Nanotechnol, Albuquerque, NM 87123 USA.
FU LDRD NINE program at Sandia National Laboratories; NSF NIRT Award
   [0506830]; Sandia National Labs LDRD project; U.S. Department of Energys
   National Nuclear Security Administration [DE-AC04-94AL85000]
FX C. Thomas Harris is greatly appreciative for funding from the LDRD NINE
   program at Sandia National Laboratories. C. T. Harris and G. Chen are
   both extremely grateful for funding from NSF NIRT Award No. 0506830. The
   authors would like to thank George Wang of Sandia for the GaN nanowire
   specimen. C. T. Harris would also like to thank Chris Dames at UC
   Riverside for many insightful discussions on measurement and
   instrumentation, Patrick Hopkins at Sandia for dielectric thin film
   thermal characterization and useful discussions on that topic, and John
   Nogan at the Center for Integrated Nanotechnologies for his generosity
   and time in CINT's cleanroom. This work was performed, in part, at the
   Center for Integrated Nanotechnologies, a U.S. DOE, Office of Basic
   Energy Sciences user facility. Portions of this work were also supported
   by a Sandia National Labs LDRD project. Sandia is a multi-program
   laboratory operated by Sandia Corp., a wholly-owned subsidiary of
   Lockheed Martin Co., for the U.S. Department of Energys National Nuclear
   Security Administration under contract DE-AC04-94AL85000.
NR 21
TC 0
Z9 0
U1 1
U2 4
PU AMER SOC MECHANICAL ENGINEERS
PI NEW YORK
PA THREE PARK AVENUE, NEW YORK, NY 10016-5990 USA
BN 978-0-7918-5456-3
PY 2011
BP 219
EP +
PG 3
WC Engineering, Mechanical
SC Engineering
GA BFH14
UT WOS:000319843300030
ER

PT B
AU English, TS
   Smoyer, JL
   Duda, JC
   Norris, PM
   Beechem, TE
   Hopkins, PE
AF English, Timothy S.
   Smoyer, Justin L.
   Duda, John C.
   Norris, Pamela M.
   Beechem, Thomas E.
   Hopkins, Patrick E.
GP ASME
TI MODELING GRAIN BOUNDARY SCATTERING AND THERMAL CONDUCTIVITY OF
   POLYSILICON USING AN EFFECTIVE MEDIUM APPROACH
SO PROCEEDINGS OF THE ASME/JSME 8TH THERMAL ENGINEERING JOINT CONFERENCE
   2011, VOL 3
LA English
DT Proceedings Paper
CT 8th ASME/JSME Thermal Engineering Joint Conference
CY MAR 13-17, 2011
CL Honolulu, HI
SP Amer Soc Mech Engineers, Japan Soc Mech Engineers
ID POLYCRYSTALLINE SILICON; RESISTANCE; LAYERS; FILMS; MICROSTRUCTURE
AB This work develops a new model for calculating the thermal conductivity of polycrystalline silicon using an effective medium approach which discretizes the contribution to thermal conductivity into that of the grain and grain boundary regions. While the Boltzmann transport equation under the relaxation time approximation is used to model the grain thermal conductivity, a lower limit thermal conductivity model for disordered layers is applied in order to more accurately treat phonon scattering in the grain boundary regions, which simultaneously removes the need for fitting parameters frequently used in the traditional formation of grain boundary scattering times. The contributions of the grain and grain boundary regions are then combined using an effective medium approach to compute the total thermal conductivity. The model is compared to experimental data from literature for both undoped and doped polycrystalline silicon films. In both cases, the new model captures the correct temperature dependent trend and demonstrates good agreement with experimental thermal conductivity data from 20 to 300K
C1 [English, Timothy S.; Smoyer, Justin L.; Duda, John C.; Norris, Pamela M.] Univ Virginia, Dept Mech & Aero Engr, Charlottesville, VA 22903 USA.
   [Beechem, Thomas E.; Hopkins, Patrick E.] Sandia Natl Labs, Engn Sci Ctr, Albuquerque, NM 87185 USA.
RP English, TS (reprint author), Univ Virginia, Dept Mech & Aero Engr, Charlottesville, VA 22903 USA.
EM tse8v@virginia.edu; jls5ra@virginia.edu; duda@virginia.edu;
   pamela@virginia.edu; tebeech@sandia.gov; pehopki@sandia.gov
FU National Science Foundation through the Graduate Research Fellowship
   Program; LDRD program office through the Sandia National Laboratories
   Harry S. Truman Fellowship; U.S. Department of Energy's National Nuclear
   Security Administration [DE-AC04-94AL85000]
FX The authors would like to acknowledge the other members of the U.Va.
   Nanoscale Energy Transport Laboratory for their insightful discussions.
   Additionally, T.S.E. and J.C.D. are grateful for financial support from
   the National Science Foundation through the Graduate Research Fellowship
   Program. P.E.H. is appreciative for funding from the LDRD program office
   through the Sandia National Laboratories Harry S. Truman Fellowship.
   Sandia National Laboratories is a multi-program laboratory managed and
   operated by Sandia Corporation, a wholly owned subsidiary of Lockheed
   Martin Corporation, for the U.S. Department of Energy's National Nuclear
   Security Administration under contract DE-AC04-94AL85000
NR 28
TC 0
Z9 0
U1 0
U2 1
PU AMER SOC MECHANICAL ENGINEERS
PI NEW YORK
PA THREE PARK AVENUE, NEW YORK, NY 10016-5990 USA
BN 978-0-7918-5456-3
PY 2011
BP 265
EP +
PG 3
WC Engineering, Mechanical
SC Engineering
GA BFH14
UT WOS:000319843300036
ER

PT B
AU Hopkins, PE
   Mittal, M
   Phinney, LM
   Grillet, AM
   Furst, EM
AF Hopkins, Patrick E.
   Mittal, Manish
   Phinney, Leslie M.
   Grillet, Anne M.
   Furst, Eric M.
GP ASME
TI TUNABLE THERMAL CONDUCTIVITY OF TiO2 FILMS OF CLOSE-PACKED NANOPARTICLES
SO PROCEEDINGS OF THE ASME/JSME 8TH THERMAL ENGINEERING JOINT CONFERENCE
   2011, VOL 3
LA English
DT Proceedings Paper
CT 8th ASME/JSME Thermal Engineering Joint Conference
CY MAR 13-17, 2011
CL Honolulu, HI
SP Amer Soc Mech Engineers, Japan Soc Mech Engineers
ID LATTICE-VIBRATIONS; HEAT-FLOW; THERMOREFLECTANCE; TRANSPORT; COATINGS;
   CRYSTALS; GLASSES; DEVICES
AB We report on the ultra-low thermal conductivity of a series of convectively assembled, anisotropic titania (TiO2) nanoparticle films. The TiO2 films are fabricated on aluminum coated glass substrates by flow coating a suspension of ellipsoidal colloidal nanoparticles, resulting in structured films with tailored order. Time domain thermoreflectance is used to measure the thermal conductivity of the TiO2 films. The thermal conductivities of these nanoparticle films are dependent on nanoparticle orientational order and films with more randomly oriented particles exhibit thermal conductivities less than the amorphous limit
C1 [Hopkins, Patrick E.; Phinney, Leslie M.; Grillet, Anne M.] Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA.
   [Mittal, Manish; Furst, Eric M.] Univ Delaware, Ctr Mol Engn & Thermodynam, Dept Chem Engn, Newark, DE 19716 USA.
RP Hopkins, PE (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA.
EM pehopki@sandia.gov
FU LDRD program office through the Sandia National Laboratories Harry S.
   Truman Fellowship Program; United States Department of Energy's National
   Nuclear Security Administration [DE-AC04-94AL85000]; U.S. Department of
   Energy, Basic Energy Sciences [DE-FG02-09ER46626]
FX P.E.H is grateful for funding from the LDRD program office through the
   Sandia National Laboratories Harry S. Truman Fellowship Program. Sandia
   is a multiprogram laboratory operated by Sandia Corporation, a wholly
   owned subsidiary of Lockheed Martin Corporation, for the United States
   Department of Energy's National Nuclear Security Administration under
   Contract DE-AC04-94AL85000. E.M.F. acknowledges the financial support of
   the U.S. Department of Energy, Basic Energy Sciences (Grant
   DE-FG02-09ER46626).
NR 35
TC 0
Z9 0
U1 0
U2 0
PU AMER SOC MECHANICAL ENGINEERS
PI NEW YORK
PA THREE PARK AVENUE, NEW YORK, NY 10016-5990 USA
BN 978-0-7918-5456-3
PY 2011
BP 317
EP +
PG 4
WC Engineering, Mechanical
SC Engineering
GA BFH14
UT WOS:000319843300043
ER

PT B
AU Saltonstall, CB
   Duda, JC
   Hopkins, PE
   Norris, PM
AF Saltonstall, Christopher B.
   Duda, John C.
   Hopkins, Patrick E.
   Norris, Pamela M.
GP ASME
TI ASSESSMENT OF VIBRATIONAL COUPLING AT SOLID-SAM JUNCTIONS
SO PROCEEDINGS OF THE ASME/JSME 8TH THERMAL ENGINEERING JOINT CONFERENCE
   2011, VOL 3
LA English
DT Proceedings Paper
CT 8th ASME/JSME Thermal Engineering Joint Conference
CY MAR 13-17, 2011
CL Honolulu, HI
SP Amer Soc Mech Engineers, Japan Soc Mech Engineers
ID SELF-ASSEMBLED MONOLAYERS; EFFECTIVE CORE POTENTIALS; MOLECULAR
   CALCULATIONS; THERMAL CONDUCTANCE; DYNAMICS
AB Self-assembled monolayers (SAMs) have recently garnered much interest due to their unique electrical and chemical properties. The limited literature detailing SAM thermal properties has suggested that thermal boundary conductance (TBC) at solid-SAM junctions is not only low, but also insensitive to changes in SAM length as the number of methylene groups (-CH2-) along alkanedithiol chains is varied from 8 to 10. The present study investigates the vibrational spectra of alkanedithiol SAMs as a function of the number of methylene groups forming the molecule backbone via Hartree-Fock methods and the subsequent effects on TBC calculated using a diffuse scattering model. In particular, the vibrational overlap between the alkanedithiol and Au is studied. It is found that despite the addition of 9 new vibrational modes per added methylene group, only one of those modes is elastically accessible to Au. It is believed that this "vibrational inaccessibility" is the cause of the insensitivity of thermal conductance to molecule length.
C1 [Saltonstall, Christopher B.; Duda, John C.; Norris, Pamela M.] Univ Virginia, Dept Mech & Aero Engn, Charlottesville, VA 22904 USA.
   [Hopkins, Patrick E.] Sandia Natl Labs, Albuquerque, NM 87185 USA.
RP Saltonstall, CB (reprint author), Univ Virginia, Dept Mech & Aero Engn, Charlottesville, VA 22904 USA.
EM cbs4b@virginia.edu; duda@virginia.edu; pehopki@sandia.gov;
   pamela@virginia.edu
FU U.Va. in the form of the Commonwealth Fellowship; National Science
   Foundation Graduate Research Fellowship Program; LDRD program office
   through the Sandia National Laboratories Harry S. Truman Fellowship
   Program; United States Department of Energy's National Nuclear Security
   Administration [DE-AC04-94AL85000]
FX C.B.S is appreciative for the funding from U.Va. in the form of the
   Commonwealth Fellowship. J.C.D is appreciative for the funding from the
   National Science Foundation Graduate Research Fellowship Program. P.E.H.
   is appreciative for funding from the LDRD program office through the
   Sandia National Laboratories Harry S. Truman Fellowship Program. Sandia
   is a multiprogram laboratory operated by the Sandia Corporation, a
   wholly owned subsidiary of Lockhead Martin Corporation, for the United
   States Department of Energy's National Nuclear Security Administration
   under Contract DE-AC04-94AL85000.
NR 23
TC 0
Z9 0
U1 0
U2 0
PU AMER SOC MECHANICAL ENGINEERS
PI NEW YORK
PA THREE PARK AVENUE, NEW YORK, NY 10016-5990 USA
BN 978-0-7918-5456-3
PY 2011
BP 349
EP +
PG 3
WC Engineering, Mechanical
SC Engineering
GA BFH14
UT WOS:000319843300047
ER

PT B
AU Esfarjani, K
   Chen, G
   Henry, A
AF Esfarjani, Keivan
   Chen, Gang
   Henry, Asegun
GP ASME
TI FIRST-PRINCIPLES-BASED INTERATOMIC POTENTIAL FOR SI AND ITS THERMAL
   CONDUCTIVITY
SO PROCEEDINGS OF THE ASME/JSME 8TH THERMAL ENGINEERING JOINT CONFERENCE
   2011, VOL 3
LA English
DT Proceedings Paper
CT 8th ASME/JSME Thermal Engineering Joint Conference
CY MAR 13-17, 2011
CL Honolulu, HI
SP Amer Soc Mech Engineers, Japan Soc Mech Engineers
ID SILICON; DYNAMICS
AB Based on first-principles density-functional calculations, we have developed and tested a force-field for silicon, which can be used for molecular dynamics simulations and the calculation of its thermal properties. This force field uses the exact Taylor expansion of the total energy about the equilibrium positions up to 4th order. In this sense, it becomes systematically exact for small enough displacements, and can reproduce the thermodynamic properties of Si with high fidelity. Having the harmonic force constants, one can easily calculate the phonon spectrum of this system. The cubic force constants, on the other hand, will allow us to compute phonon lifetimes and scattering rates. Results on equilibrium Green-Kubo molecular dynamics simulations of thermal conductivity as well as an alternative calculation of the latter based on the relaxation-time approximation will be reported. The accuracy and ease of computation of the lattice thermal conductivity using these methods will be compared. This approach paves the way for the construction of accurate bulk interatomic potentials database, from which lattice dynamics and thermal properties can be calculated and used in larger scale simulation methods such as Monte Carlo.
C1 [Esfarjani, Keivan; Chen, Gang] MIT, Dept Mech Engn, Cambridge, MA 02139 USA.
   [Henry, Asegun] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA.
RP Esfarjani, K (reprint author), MIT, Dept Mech Engn, Cambridge, MA 02139 USA.
EM kei1@mit.edu; gchen2@mit.edu
RI Chen, Gang/J-1325-2014; Esfarjani, Keivan/D-4828-2016
OI Chen, Gang/0000-0002-3968-8530; Esfarjani, Keivan/0000-0003-1969-0956
FU DOE BES EFRC Solid-State Solar-Thermal Energy Conversion Center (DOE 0
   [DE-FG02-09ER46577]
FX We would like to acknowledge partial support from DOE BES EFRC
   Solid-State Solar-Thermal Energy Conversion Center (DOE Grant No.
   DE-FG02-09ER46577).
NR 19
TC 0
Z9 0
U1 1
U2 3
PU AMER SOC MECHANICAL ENGINEERS
PI NEW YORK
PA THREE PARK AVENUE, NEW YORK, NY 10016-5990 USA
BN 978-0-7918-5456-3
PY 2011
BP 523
EP +
PG 3
WC Engineering, Mechanical
SC Engineering
GA BFH14
UT WOS:000319843300075
ER

PT B
AU Weiland, NT
   Sidwell, TG
   Strakey, PA
AF Weiland, Nathan T.
   Sidwell, Todd G.
   Strakey, Peter A.
GP ASME
TI TESTING OF A HYDROGEN DILUTE DIFFUSION ARRAY INJECTOR AT GAS TURBINE
   CONDITIONS
SO PROCEEDINGS OF THE ASME TURBO EXPO 2011, VOL 2, PTS A AND B
LA English
DT Proceedings Paper
CT ASME Turbo Expo 2011
CY JUN 06-10, 2011
CL Vancouver, CANADA
SP ASME, Int Gas Turbine Inst
ID FLAMES; FUEL; COMBUSTOR; ENGINE
AB The U.S. Department of Energy's Turbines Program is developing advanced technology for high-hydrogen gas turbines to enable integration of carbon sequestration technology into coal-gasifying power plants. Program goals include aggressive reductions in gas turbine NOx emissions: less than 2 ppmv NOx at 15% oxygen and 1750 K firing temperature. The approach explored in this work involves nitrogen dilution of hydrogen diffusion flames, which avoids problems with premixing hydrogen at gas turbine pressures and temperatures. Thermal NOx emissions are partially reduced through peak flame temperature control provided by nitrogen dilution, while further reductions are attained by minimizing flame size and residence time.
   The injector design includes high-velocity coaxial air injection from lobes surrounding the central fuel tube in each of the 48 array units. This configuration strikes a balance between stability and ignition performance, combustor pressure drop, and flame residence time. Array injector test conditions in the optically accessible Low Emissions Combustor Test & Research (LECTR) facility include air preheat temperatures of 500 K, combustor pressures of 4, 8 and 16 atm, equivalence ratios of 0.3 to 0.7, and three hydrogen/nitrogen fuel blend ratios.
   Test results show that NOx emissions increase with pressure and decrease with increasing fuel and air jet velocities, as expected. The magnitude of these emissions changes deviate from expected NOx scaling relationships, however, due to active combustor cooling and array spacing effects. At 16 atm and 1750 K firing temperature, the lowest NOx emissions obtained is 4.4 ppmv at 15% O-2 equivalent (3.0 ppmv if diluent nitrogen is not considered), with a corresponding pressure drop of 7.7%. While these results demonstrate that nitrogen dilution in combination with high strain rates provides a reliable solution to low NOx hydrogen combustion at gas turbine conditions, the injector's performance can still be improved significantly through suggested design changes.
C1 [Weiland, Nathan T.] Natl Energy Technol Lab, Pittsburgh, PA USA.
RP Weiland, NT (reprint author), Natl Energy Technol Lab, Pittsburgh, PA USA.
OI Weiland, Nathan/0000-0001-9382-6909
NR 25
TC 0
Z9 0
U1 0
U2 3
PU AMER SOC MECHANICAL ENGINEERS
PI NEW YORK
PA THREE PARK AVENUE, NEW YORK, NY 10016-5990 USA
BN 978-0-7918-5462-4
PY 2011
BP 1239
EP 1247
PG 9
WC Engineering, Mechanical
SC Engineering
GA BFQ43
UT WOS:000320967700118
ER

PT J
AU Chen, JH
AF Chen, Jacqueline H.
TI Petascale direct numerical simulation of turbulent
   combustion-fundamental insights towards predictive models
SO PROCEEDINGS OF THE COMBUSTION INSTITUTE
LA English
DT Review
DE Direct Numerical Simulation (DNS); Turbulent; Combustion Models;
   High-Performance Computing; Complex Chemistry
ID LARGE-EDDY SIMULATION; HYDROGEN JET FLAME; BOUNDARY-CONDITIONS; SCALAR
   DISSIPATION; DIFFUSION FLAME; HEATED COFLOW; PREMIXED COMBUSTION;
   DYNAMIC FORMULATION; WRINKLING MODEL; REACTING FLOWS
AB The advent of petascale computing applied to direct numerical simulation (DNS) of turbulent combustion has transformed our ability to interrogate fine-grained 'turbulence-chemistry' interactions in canonical and laboratory configurations. In particular, three-dimensional DNS, at moderate Reynolds numbers and with complex chemistry, is providing unprecedented levels of detail to isolate and reveal fundamental causal relationships between turbulence, mixing and reaction. This information is leading to new physical insight, providing benchmark data for assessing model assumptions, suggesting new closure hypotheses, and providing interpretation of statistics obtained from lower-dimensional measurements. In this paper the various roles of petascale DNS are illustrated through selected examples related to lifted flame stabilization, premixed and stratified flame propagation in intense turbulence, and extinction and reignition in turbulent non-premixed jet flames. Extending the DNS envelope to higher Reynolds numbers, higher pressures, and greater chemical complexity will require exascale computing in the next decade. The future outlook of DNS in terms of challenges and opportunities in this regard are addressed. (C) 2010 Published by Elsevier Inc. on behalf of The Combustion Institute.
C1 Sandia Natl Labs, Combust Res Facil, Livermore, CA 94550 USA.
RP Chen, JH (reprint author), Sandia Natl Labs, Combust Res Facil, POB 969,MS 9051, Livermore, CA 94550 USA.
EM jhchen@sandia.gov
FU Division of Chemical Sciences, Geosciences and Biosciences, the Office
   of Basic Energy Sciences, the US Department of Energy (DOE); Office of
   Science of the US DOE [DE-AC03-76SF00098, DE-AC05-00OR22725]
FX This work was supported by the Division of Chemical Sciences,
   Geosciences and Biosciences, the Office of Basic Energy Sciences, the US
   Department of Energy (DOE) and computer allocations were awarded by
   DOE's Innovative and Novel Computational Impact on Theory and
   Experiments (INCITE) program. This research used resources of the
   National Energy Research Computing Center (NERSC), of the National
   Center for Computational Sciences at Oak Ridge National Laboratory
   (NCCS/ORNL) which are supported by the Office of Science of the US DOE
   under Contract Nos. DE-AC03-76SF00098 and DE-AC05-00OR22725,
   respectively. The author wishes to acknowledge the contributions of E.R.
   Hawkes, O. Chatakonda, E. Knudsen, M. Tanahashi, S. Cant, L. Vervisch,
   J. Bell, M. Day, T. Lu, C. S. Yoo, E.S. Richardson, A. Mascarenhas, R.W.
   Grout, and H. Pitsch to this paper.
NR 120
TC 55
Z9 58
U1 4
U2 44
PU ELSEVIER SCIENCE INC
PI NEW YORK
PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA
SN 1540-7489
EI 1873-2704
J9 P COMBUST INST
JI Proc. Combust. Inst.
PY 2011
VL 33
BP 99
EP 123
DI 10.1016/j.proci.2010.09.012
PN 1
PG 25
WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering,
   Mechanical
SC Thermodynamics; Energy & Fuels; Engineering
GA 700XZ
UT WOS:000285780200004
ER

PT J
AU Westbrook, CK
   Pitz, WJ
   Mehl, M
   Curran, HJ
AF Westbrook, C. K.
   Pitz, W. J.
   Mehl, M.
   Curran, H. J.
TI Detailed chemical kinetic reaction mechanisms for primary reference
   fuels for diesel cetane number and spark-ignition octane number
SO PROCEEDINGS OF THE COMBUSTION INSTITUTE
LA English
DT Article
DE Mechanisms; Oxidation; Kinetic mechanisms
ID SHOCK-TUBE; N-HEPTANE; RAPID COMPRESSION; SELF-IGNITION; OXIDATION;
   ISOMERS; TEMPERATURE; COMBUSTION; AUTOIGNITION; COMPONENTS
AB A detailed chemical kinetic reaction mechanism is developed for primary reference fuel mixtures of n-hexadecane and 2,2,4,4,6,8,8-heptamethyl nonane for diesel cetane ratings. The mechanisms are constructed using existing rules for reaction pathways and rate expressions developed previously for the primary reference fuels for gasoline octane ratings, n-heptane and iso-octane. These reaction mechanisms are validated by comparisons between computed and experimental results for shock tube ignition and for oxidation under jet-stirred reactor conditions. The combined kinetic reaction mechanism contains the submechanisms for the primary reference fuels for diesel cetane ratings and submechanisms for the primary reference fuels for gasoline octane ratings, all in one integrated large kinetic reaction mechanism. Representative applications of this mechanism to several test problems are presented, describing fuel/air autoignition variations with changes in fuel cetane and octane numbers, and others describing fuel combustion in a jet-stirred reactor environment with the fuel varying from pure 2,2,4,4,6,8,8-heptamethyl nonane (cetane number of 15) to pure n-hexadecane (cetane number of 100). (C) 2010 The Combustion Institute. Published by Elsevier Inc. All rights reserved.
C1 [Westbrook, C. K.; Pitz, W. J.; Mehl, M.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA.
   [Curran, H. J.] NUI Galway, Sch Chem, Galway, Ireland.
RP Westbrook, CK (reprint author), Lawrence Livermore Natl Lab, L-342,POB 808, Livermore, CA 94550 USA.
EM westbrook1@llnl.gov
RI Mehl, Marco/A-8506-2009; 
OI Mehl, Marco/0000-0002-2227-5035; Curran, Henry/0000-0002-5124-8562
FU US Department of Energy, Office of Vehicle Technologies; US Department
   of Energy [DE-AC52-07NA27344]
FX This work was supported by the US Department of Energy, Office of
   Vehicle Technologies, and the authors thank program managers Gurpreet
   Singh and Kevin Stork for their support. This work performed under the
   auspices of the US Department of Energy by Lawrence Livermore National
   Laboratory under Contract DE-AC52-07NA27344.
NR 33
TC 24
Z9 25
U1 4
U2 27
PU ELSEVIER SCIENCE INC
PI NEW YORK
PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA
SN 1540-7489
J9 P COMBUST INST
JI Proc. Combust. Inst.
PY 2011
VL 33
BP 185
EP 192
DI 10.1016/j.proci.2010.05.087
PN 1
PG 8
WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering,
   Mechanical
SC Thermodynamics; Energy & Fuels; Engineering
GA 700XZ
UT WOS:000285780200010
ER

PT J
AU Mehl, M
   Pitz, WJ
   Westbrook, CK
   Curran, HJ
AF Mehl, Marco
   Pitz, William J.
   Westbrook, Charles K.
   Curran, Henry J.
TI Kinetic modeling of gasoline surrogate components and mixtures under
   engine conditions
SO PROCEEDINGS OF THE COMBUSTION INSTITUTE
LA English
DT Article
DE Kinetic modeling; Gasoline surrogates; Auto-ignition; Blending effects
ID RAPID COMPRESSION MACHINE; SHOCK-TUBE; ELEVATED PRESSURES;
   SELF-IGNITION; AUTO-IGNITION; N-HEPTANE; OXIDATION; TOLUENE; RADICALS;
   FUEL
AB Real fuels are complex mixtures of thousands of hydrocarbon compounds including linear and branched paraffins, naphthenes, olefins and aromatics. It is generally agreed that their behavior can be effectively reproduced by simpler fuel surrogates containing a limited number of components.
   In this work, an improved version of the kinetic model by the authors is used to analyze the combustion behavior of several components relevant to gasoline surrogate formulation. Particular attention is devoted to linear and branched saturated hydrocarbons (PRF mixtures), olefins (1-hexene) and aromatics (toluene). Model predictions for pure components, binary mixtures and multi-component gasoline surrogates are compared with recent experimental information collected in rapid compression machine, shock tube and jet stirred reactors covering a wide range of conditions pertinent to internal combustion engines (350 atm, 650-1200 K, stoichiometric fuel/air mixtures). Simulation results are discussed focusing attention on the mixing effects of the fuel components. (C) 2010 The Combustion Institute. Published by Elsevier Inc. All rights reserved.
C1 [Mehl, Marco; Pitz, William J.; Westbrook, Charles K.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA.
   [Curran, Henry J.] Natl Univ Ireland, Galway, Ireland.
RP Mehl, M (reprint author), Lawrence Livermore Natl Lab, 7000 E Ave,Mail Stop L-367, Livermore, CA 94550 USA.
EM mehl6@llnl.gov
RI Mehl, Marco/A-8506-2009; 
OI Mehl, Marco/0000-0002-2227-5035; Curran, Henry/0000-0002-5124-8562
FU U.S. Department of Energy, Office of Vehicle Technologies; U.S.
   Department of Energy [DE-AC52-07NA27344]
FX The work at LLNL was supported by the U.S. Department of Energy, Office
   of Vehicle Technologies, and the authors thank program managers Gurpreet
   Singh and Kevin Stork for their support of this effort. The LLNL work
   was performed under the auspices of the U.S. Department of Energy by
   Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.
NR 34
TC 238
Z9 247
U1 15
U2 70
PU ELSEVIER SCIENCE INC
PI NEW YORK
PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA
SN 1540-7489
J9 P COMBUST INST
JI Proc. Combust. Inst.
PY 2011
VL 33
BP 193
EP 200
DI 10.1016/j.proci.2010.05.027
PN 1
PG 8
WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering,
   Mechanical
SC Thermodynamics; Energy & Fuels; Engineering
GA 700XZ
UT WOS:000285780200011
ER

PT J
AU Mehl, M
   Pitz, WJ
   Westbrook, CK
   Yasunaga, K
   Conroy, C
   Curran, HJ
AF Mehl, Marco
   Pitz, William J.
   Westbrook, Charles K.
   Yasunaga, Kenji
   Conroy, Christine
   Curran, Henry J.
TI Autoignition behavior of unsaturated hydrocarbons in the low and high
   temperature regions
SO PROCEEDINGS OF THE COMBUSTION INSTITUTE
LA English
DT Article
DE Kinetic mechanisms; Autoignition properties; Alkenes; Fuel surrogates
ID 1-HEXENE OXIDATION; DOUBLE-BOND; SHOCK-TUBE; COMBUSTION; CHEMISTRY;
   1-PENTENE; MIXTURES; POSITION; IGNITION; KINETICS
AB In this work, numerical and experimental techniques are used to investigate the effect of the position of the double bond on the ignition properties of pentene and hexene linear isomers. A wide-range kinetic model for the oxidation of C-5-C-6 linear alkenes has been developed. Literature rapid compression machine data were used to validate the model at low temperatures of 660-850 K and new shock tube experiments were performed in order to assess the behavior of the considered alkenes in the high temperature region of 990-1770 K. The experiments and mechanism validations were performed at pressures up to 11 atm to validate the mechanism at conditions found in internal combustion engines.
   Some interesting inversions in the relative reactivity of the isomers were detected as the temperature is increased. The model successfully reproduced the measured behavior and allowed insight into the reason for these reactivity changes. The information gathered will be applied to the development of the kinetic mechanisms of larger unsaturated components. (C) 2010 The Combustion Institute. Published by Elsevier Inc. All rights reserved.
C1 [Mehl, Marco; Pitz, William J.; Westbrook, Charles K.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA.
   [Yasunaga, Kenji; Conroy, Christine; Curran, Henry J.] Natl Univ Ireland, Galway, Ireland.
RP Mehl, M (reprint author), Lawrence Livermore Natl Lab, 7000 E Ave,Mail Stop L-367, Livermore, CA 94550 USA.
EM mehl6@llnl.gov
RI Mehl, Marco/A-8506-2009; 
OI Mehl, Marco/0000-0002-2227-5035; Curran, Henry/0000-0002-5124-8562
FU US Department of Energy, Office of Vehicle Technologies; US Department
   of Energy [DE-AC52-07NA27344]
FX The work at LLNL was supported by the US Department of Energy, Office of
   Vehicle Technologies, and the authors thank program managers Gurpreet
   Singh and Kevin Stork for their support of this effort. The LLNL work
   was performed under the auspices of the US Department of Energy by
   Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.
NR 35
TC 42
Z9 42
U1 0
U2 19
PU ELSEVIER SCIENCE INC
PI NEW YORK
PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA
SN 1540-7489
J9 P COMBUST INST
JI Proc. Combust. Inst.
PY 2011
VL 33
BP 201
EP 208
DI 10.1016/j.proci.2010.05.040
PN 1
PG 8
WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering,
   Mechanical
SC Thermodynamics; Energy & Fuels; Engineering
GA 700XZ
UT WOS:000285780200012
ER

PT J
AU Sivaramakrishnan, R
   Michael, JV
AF Sivaramakrishnan, R.
   Michael, J. V.
TI Pyrolysis of C6D5CH3: Rate constants and branching ratios in the
   high-temperature thermal decomposition of toluene
SO PROCEEDINGS OF THE COMBUSTION INSTITUTE
LA English
DT Article
DE Shock tube; Aromatics; Soot precursor; Atomic resonance absorption
   spectroscopy (ARAS); Gasoline and diesel surrogate
ID BENZYL RADICALS; SHOCK-WAVES; PHOTOLYSIS; ABSORPTION; MECHANISM; FLASH;
   H-2
AB The thermal decomposition of toluene-d(5) (C6D5CH3) has been studied at high temperatures with the reflected shock-tube technique using H-and D-atom ARAS. The experiments were performed at high-T (1469-1859 K) at nominal pressures approximate to 0.25-1.50 atm.
   The present study utilizing the ultra-sensitive H-atom ARAS technique has provided a direct measurement of the branching ratio in the two-channel high-temperature thermal decomposition of toluene-d(5) giving (1) C6D5CH2 + H and (2) C6D5 + CH3. Fall-off is observed in both decomposition channels at high-T (> 1700 K), but the lower-T rate constants can be well represented by simple Arrhenius expressions in units of s(-1) as,
   k(1) = 6.91 x 10(13) exp(-40180/T) (1469-1714 K)
   k(2) = 5.99 x 10(15) exp(-50060/T) (1469-1714 K)
   The experimental results were also used to obtain rate constants for total toluene-d(5) decomposition. Arrhenius analysis gives in units of s(-1),
   k(Total) 2.21 x 10(14) exp(41760/T) (1469-1714 K)
   The isotope effect is minimal and the present results therefore represent direct measurements of branching ratios and rate constants for toluene decomposition. The branching ratios to benzyl + H vary from approximate to 0.9 at lower-T (< 1600 K) to approximate to 0.75 at higher-T (> 1700 K). The excellent agreement between the present experiments and the theoretical predictions by Klippenstein et al. lead us to conclude that the high-T thermal decomposition of toluene is now well-characterized. (C) 2010 The Combustion Institute. Published by Elsevier Inc. All rights reserved.
C1 [Sivaramakrishnan, R.; Michael, J. V.] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA.
RP Michael, JV (reprint author), Argonne Natl Lab, Chem Sci & Engn Div, Bldg 200,Rm D-193, Argonne, IL 60439 USA.
EM jmichael@anl.gov
RI SIVARAMAKRISHNAN, RAGHU/C-3481-2008; Michael, Joe/E-3907-2010
OI SIVARAMAKRISHNAN, RAGHU/0000-0002-1867-1254; 
FU U.S. Department of Energy, Office of Basic Energy Sciences, Division of
   Chemical Sciences, Geosciences, and Biosciences [DE-AC02-06CH11357]
FX The authors thank Dr. S.J. Klippenstein (Argonne National Laboratory)
   for theoretical estimates of the isotope effect in toluene-d<INF>5</INF>
   decomposition and for providing corrected theoretical rate parameters
   for toluene decomposition. We also thank Dr. John Muntean (Chemical
   Sciences & Engineering Division, Argonne National Laboratory) for
   performing the NMR analyses on the isotopically substituted toluene
   (C<INF>6</INF>D<INF>5</INF>CH<INF>3</INF>). This work was supported by
   the U.S. Department of Energy, Office of Basic Energy Sciences, Division
   of Chemical Sciences, Geosciences, and Biosciences, under Contract No.
   DE-AC02-06CH11357.
NR 37
TC 8
Z9 8
U1 0
U2 13
PU ELSEVIER SCIENCE INC
PI NEW YORK
PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA
SN 1540-7489
J9 P COMBUST INST
JI Proc. Combust. Inst.
PY 2011
VL 33
BP 225
EP 232
DI 10.1016/j.proci.2010.05.077
PN 1
PG 8
WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering,
   Mechanical
SC Thermodynamics; Energy & Fuels; Engineering
GA 700XZ
UT WOS:000285780200015
ER

PT J
AU Tian, ZY
   Pitz, WJ
   Fournet, R
   Glaude, PA
   Battin-Leclerc, F
AF Tian, Zhenyu
   Pitz, William J.
   Fournet, Rene
   Glaude, Pierre-Alexander
   Battin-Leclerc, Frederique
TI A detailed kinetic modeling study of toluene oxidation in a premixed
   laminar flame
SO PROCEEDINGS OF THE COMBUSTION INSTITUTE
LA English
DT Article
DE Detailed kinetic modeling; Toluene; Premixed laminar flame; PAH
ID LOW-PRESSURE; HIGH-TEMPERATURE; COMBUSTION; CYCLOPENTENE; BENZENE
AB An improved chemical kinetic model for the toluene oxidation based on experimental data obtained in a premixed laminar low-pressure flame with vacuum ultraviolet (VUV) photoionization and molecular-beam mass spectrometry (MBMS) techniques has been proposed. The present mechanism consists of 273 species up to chrysene and 1740 reactions. The rate constants of reactions of toluene decomposition, reaction with oxygen, ipso-additions and metatheses with abstraction of phenylic H-atom are updated; new pathways of C-4 + C-2 species giving benzene and fulvene are added. Based on the experimental observations, combustion intermediates such as fulvenallene, naphthol, methylnaphthalene, acenaphthylene, 2-ethynylnaphthalene, phenanthrene, anthracene, 1-methylphenanthrene, pyrene and chrysene are involved in the present mechanism. The final toluene model leads to an overall satisfactory agreement between the experimentally observed and predicted mole fraction profiles for the major products and most combustion intermediates. The toluene depletion is governed by metathese giving benzyl radicals, ipso-addition forming benzene and metatheses leading to C6H4CH3 radicals. A sensitivity analysis indicates that the unimolecular decomposition via the cleavage of a methyl C-H bond has a strong inhibiting effect, while decomposition via C-C bond breaking, ipso-addition of H-atom to toluene, decomposition of benzyl radicals and reactions related to C6H4CH3 radicals have promoting effect for the consumption of toluene. Moreover, flow rate analysis is performed to illustrate the formation pathways of mono-and polycyclic aromatics. (C) 2010 The Combustion Institute. Published by Elsevier Inc. All rights reserved.
C1 [Tian, Zhenyu; Fournet, Rene; Glaude, Pierre-Alexander; Battin-Leclerc, Frederique] Nancy Univ, CNRS, Lab React & Genie Procedes, ENSIC, F-54001 Nancy, France.
   [Pitz, William J.] Lawrence Livermore Natl Lab, Div Chem Sci, Livermore, CA 94550 USA.
RP Battin-Leclerc, F (reprint author), Nancy Univ, CNRS, Lab React & Genie Procedes, ENSIC, 1 Rue Grandville,BP 451, F-54001 Nancy, France.
EM frederique.battin-leclerc@ensic.inpl-nancy.fr
RI Tian, Zhen-Yu/B-3129-2012; 
OI Glaude, Pierre-Alexandre/0000-0001-9166-8388; 田, 振玉/0000-0003-1497-3762
FU European Commission; Lawrence Livermore National Laboratory under US
   Department of Energy [DE-AC52-07NA27344]
FX The authors thank Prof. Fei Qi and Mr. Yuyang Li for providing data and
   for helpful discussions. This work performed by CNRS-Nancy University
   was funded by the European Commission through the "Clean ICE" Advanced
   Research Grant of the European Research Council. The portion of this
   work supported by Lawrence Livermore National Laboratory was performed
   under the auspices of the US Department of Energy and Contract
   DE-AC52-07NA27344.
NR 33
TC 32
Z9 32
U1 3
U2 37
PU ELSEVIER SCIENCE INC
PI NEW YORK
PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA
SN 1540-7489
J9 P COMBUST INST
JI Proc. Combust. Inst.
PY 2011
VL 33
BP 233
EP 241
DI 10.1016/j.proci.2010.06.063
PN 1
PG 9
WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering,
   Mechanical
SC Thermodynamics; Energy & Fuels; Engineering
GA 700XZ
UT WOS:000285780200016
PM 23762016
ER

PT J
AU Sivaramakrishnan, R
   Su, MC
   Michael, JV
AF Sivaramakrishnan, R.
   Su, M. -C.
   Michael, J. V.
TI H- and D-atom formation from the pyrolysis of C6H5CH2Br and C6H5CD2Br:
   Implications for high-temperature benzyl decomposition
SO PROCEEDINGS OF THE COMBUSTION INSTITUTE
LA English
DT Article
DE Thermal rate constants; Shock tube; Aromatics; Soot precursor; Atomic
   Resonance Absorption Spectroscopy (ARAS)
ID THERMAL-DECOMPOSITION; RATE CONSTANTS; SHOCK-WAVES; RADICALS; TOLUENE;
   PHOTOLYSIS; ABSORPTION; MECHANISM; KINETICS; FLASH
AB The thermal decompositions of benzyl (C6H5CH2) and benzyl, alpha,-d(2) (C6H5CD2) have been studied at high temperatures with the reflected shock tube technique using H-and D-atom Atomic Resonance Absorption Spectroscopy (ARAS). The experiments were performed at high-T (1437-1801 K) at nominal pressures approximate to 0.3-1.3 atm.
   The present experiments utilizing the ultra-sensitive H-and D-atom ARAS technique reveal that there are three unique channels that contribute to benzyl decomposition: H-atom removal from the ring, H/D-atom removal from the side-chain, and a non-atom producing process (postulated to be cyclopentadienyl + acetylene). The rate constants for the three channels can be represented in s(-1) by,
   k(H,ring) 1.14 x 10(12) exp(-32180 K/T) (1475-1801 K)
   k(H/D, side-chain) 4.50 x 10(13) exp(-40650 K/T) (1487-1789 K)
   k(non-atom) 1.55 x 109 exp(-23470 K/T) (1437-1627 K)
   The experimental data was also used to obtain rate constants for total benzyl decomposition and an Arrhenius fit gives,
   k(total) 1.05 x 10(12) exp(-31450K/T) (1437-1801 K)
   The present study gives reliable determinations of rate constants for the three channels that, when coupled with the postulated mechanistic interpretations for these processes, should be useful in future theoretical and experimental characterizations of benzyl decomposition. (C) 2010 The Combustion Institute. Published by Elsevier Inc. All rights reserved.
C1 [Sivaramakrishnan, R.; Su, M. -C.; Michael, J. V.] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA.
   [Su, M. -C.] Sonoma State Univ, Dept Chem, Rohnert Pk, CA 94928 USA.
RP Michael, JV (reprint author), Argonne Natl Lab, Chem Sci & Engn Div, Bldg 200,Rm D-193, Argonne, IL 60439 USA.
EM jmichael@anl.gov
RI SIVARAMAKRISHNAN, RAGHU/C-3481-2008; Michael, Joe/E-3907-2010
OI SIVARAMAKRISHNAN, RAGHU/0000-0002-1867-1254; 
FU Argonne, a U.S. Department of Energy Office of Science laboratory
   [DE-AC02-06CH11357]; U. S. Department of Energy, Office of Basic Energy
   Sciences, Division of Chemical Sciences, Geosciences, and Biosciences
   [DE-AC02-06CH11357]
FX The submitted manuscript has been created by UChicago Argonne, LLC,
   Operator of Argonne National Laboratory ("Argonne"). Argonne, a U.S.
   Department of Energy Office of Science laboratory, is operated under
   Contract No. DE-AC02-06CH11357. The U.S. Government retains for itself,
   and others acting on its behalf, a paid-up nonexclusive, irrevocable
   worldwide license in said article to reproduce, prepare derivative
   works, distribute copies to the public, and perform publicly and display
   publicly, by or on behalf of the Government.; This work was supported by
   the U. S. Department of Energy, Office of Basic Energy Sciences,
   Division of Chemical Sciences, Geosciences, and Biosciences, under
   Contract No. DE-AC02-06CH11357. We thank Dr. John Muntean (Chemical
   Sciences & Engineering Division, Argonne National Laboratory) for
   performing the NMR analyses on the isotopically substituted benzyl
   bromide (C<INF>6</INF>H<INF>5</INF>CD<INF>2</INF>Br).
NR 29
TC 13
Z9 13
U1 1
U2 12
PU ELSEVIER SCIENCE INC
PI NEW YORK
PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA
SN 1540-7489
J9 P COMBUST INST
JI Proc. Combust. Inst.
PY 2011
VL 33
BP 243
EP 250
DI 10.1016/j.proci.2010.06.133
PN 1
PG 8
WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering,
   Mechanical
SC Thermodynamics; Energy & Fuels; Engineering
GA 700XZ
UT WOS:000285780200017
ER

PT J
AU Tranter, RS
   Yang, XL
   Kiefer, JH
AF Tranter, Robert S.
   Yang, Xueliang
   Kiefer, John H.
TI Dissociation of C3H3I and rates for C3H3 combination at high
   temperatures
SO PROCEEDINGS OF THE COMBUSTION INSTITUTE
LA English
DT Article
DE Propargyl; Soot; Shock tube; Propargyl iodide
ID RADICAL SELF-REACTION; I-ATOM ABSORPTION; PROPARGYL RADICALS;
   THERMAL-DECOMPOSITION; ELEMENTARY REACTIONS; C3H3+C3H3 REACTION; RATE
   COEFFICIENT; ALIPHATIC FUELS; RATE-CONSTANT; SHOCK-TUBE
AB The decomposition of propargyl iodide, C3H3I -> C3H3 + I, and the following combination of propargyl radical, C3H3 + C3H3 -> C6H6, have been observed in the incident shock in mixtures of 1%, 2%, and 5% C3H3I in Kr, over 800-2000 K, for nominal post-shock pressures of 20 and 130 Torr. The iodide dissociates readily, the endothermic reaction producing an easily resolved positive density gradient whose kinetic modeling allows extraction of precise rates showing strong falloff. A simple Gorin-model RRKM treatment of the measurements results in a k(infinity) = 3.35 x 10(18) T-0.9 exp((-22192/T)) s(-1). The initial positive gradient is immediately followed by a strong negative, showing exothermic reaction from propargyl combination. Modeling of this gradient with an assumed theoretical product distribution, provided by J.A. Miller, results in propargyl combination rates in excellent agreement with current theory and having a strong negative temperature dependence, the rate dropping near a factor of forty over 800-2000 K. Possible errors associated with the need to assume a product distribution are discussed and it is suggested that this should not result in rate uncertainties for the C3H3 combination reaction greater than +/- 50%. (C) 2010 The Combustion Institute. Published by Elsevier Inc. All rights reserved.
C1 [Tranter, Robert S.; Yang, Xueliang] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA.
   [Kiefer, John H.] Univ Illinois, Dept Chem Engn, Chicago, IL 60607 USA.
RP Tranter, RS (reprint author), Argonne Natl Lab, Chem Sci & Engn Div, Bldg 200, Argonne, IL 60439 USA.
EM tranter@anl.gov
RI Yang, Xueliang/D-8983-2011
FU US Department of Energy, Division of Chemical Sciences
   [DE-FE-85ER13384];  [DE-AC02-06CH11357]
FX The effort at UIC was supported by the US Department of Energy, Division
   of Chemical Sciences under Grant No. DE-FE-85ER13384. The work at
   Argonne was also supported by the agency, but now under Grant No.
   DE-AC02-06CH11357. We would like to thank J.A. Miller of Sandia National
   Laboratory for providing the theoretical product distributions and rate
   coefficient expressions.
NR 33
TC 12
Z9 12
U1 1
U2 22
PU ELSEVIER SCIENCE INC
PI NEW YORK
PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA
SN 1540-7489
J9 P COMBUST INST
JI Proc. Combust. Inst.
PY 2011
VL 33
BP 259
EP 265
DI 10.1016/j.proci.2010.05.030
PN 1
PG 7
WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering,
   Mechanical
SC Thermodynamics; Energy & Fuels; Engineering
GA 700XZ
UT WOS:000285780200019
ER

PT J
AU Goldsmith, CF
   Klippenstein, SJ
   Green, WH
AF Goldsmith, C. Franklin
   Klippenstein, Stephen J.
   Green, William H.
TI Theoretical rate coefficients for allyl + HO2 and allyloxy decomposition
SO PROCEEDINGS OF THE COMBUSTION INSTITUTE
LA English
DT Article
DE Allyl radical; HO2 radical; Allyloxy radical; Barrierless kinetics;
   Master equation
ID MASTER EQUATION; RADICALS; DECOMPOSITION; MOLECULES; KINETICS;
   OXIDATION; DISSOCIATION; PARAMETERS; CHEMISTRY; MECHANISM
AB The kinetics of the allyl + HO2 bimolecular reaction, the thermal decomposition of C3H5OOH, and the unimolecular reactions of C3H5O are studied theoretically. High-level ab initio calculations of the C3H5OOH and C3H5O potential energy surfaces are coupled with RRKM master equation methods to compute the temperature- and pressure-dependence of the rate coefficients. Variable reaction coordinate transition state theory is used to characterize the barrierless transition states for the allyl + HO2 and C3H5O + OH reactions. The predicted rate coefficients for allyl + HO2 -> C3H5OOH -> products are in good agreement with experimental values. The calculations for allyl + HO2 -> C3H6 + O-2 underpredict the observed rate. The new rate coefficients suggest that the reaction of allyl + HO2 will promote chain-branching significantly more than previous models suggest. (C) 2010 The Combustion Institute. Published by Elsevier Inc. All rights reserved.
C1 [Goldsmith, C. Franklin; Green, William H.] MIT, Dept Chem Engn, Cambridge, MA 02139 USA.
   [Klippenstein, Stephen J.] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA.
RP Green, WH (reprint author), MIT, Dept Chem Engn, Cambridge, MA 02139 USA.
EM whgreen@mit.edu
RI Green, William/C-9684-2012; 
OI Green, William/0000-0003-2603-9694; Klippenstein,
   Stephen/0000-0001-6297-9187
FU Division of Chemical Sciences, Geosciences, and Biosciences, the Office
   of Basic Energy Science (BES) of the US Department of Energy (DOE)
   [DE-FG02-98ER14914, DE-AC02-06CH11357]; CEFRC [DE-SC0001198]; DoD; NSF
FX This work is supported by Division of Chemical Sciences, Geosciences,
   and Biosciences, the Office of Basic Energy Science (BES) of the US
   Department of Energy (DOE) through contract DE-FG02-98ER14914 at MIT and
   contract DE-AC02-06CH11357 at Argonne, and jointly by the CEFRC through
   contract DE-SC0001198. CFG gratefully acknowledges fellowship support
   from the DoD and the NSF.
NR 37
TC 20
Z9 20
U1 1
U2 36
PU ELSEVIER SCIENCE INC
PI NEW YORK
PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA
SN 1540-7489
J9 P COMBUST INST
JI Proc. Combust. Inst.
PY 2011
VL 33
BP 273
EP 282
DI 10.1016/j.proci.2010.05.054
PN 1
PG 10
WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering,
   Mechanical
SC Thermodynamics; Energy & Fuels; Engineering
GA 700XZ
UT WOS:000285780200021
ER

PT J
AU Huang, HF
   Merthe, DJ
   Zador, J
   Jusinski, LE
   Taatjes, CA
AF Huang, Haifeng
   Merthe, Daniel J.
   Zador, Judit
   Jusinski, Leonard E.
   Taatjes, Craig A.
TI New experiments and validated master-equation modeling for OH production
   in propyl + O-2 reactions
SO PROCEEDINGS OF THE COMBUSTION INSTITUTE
LA English
DT Article
DE Propyl oxidation; Master-equation method; Formally direct pathways;
   Hydroxyl radical; Autoignition
ID PHASE CHEMICAL-KINETICS; PLUS O-2 REACTIONS; INITIATED OXIDATION; HO2
   FORMATION; RADICALS; HYDROCARBONS; CYCLOHEXYL; COMBUSTION; GENERATION;
   PARAMETERS
AB The propyl + O-2 reactions are important prototype reactions for general alkyl + O2 systems, possessing the most important reactive channels of larger species while remaining small enough for accurate quantum chemistry calculations and theoretical kinetics. Previous experiments [8] that characterized the production of OH in the propyl + O-2 reactions could be only qualitatively modeled by rigorous master-equation calculations, leaving a deficient validation of, for instance, the critical RO2 <-> QOOH isomerization pathways. This article revisits the combined experimental and modeling study of DeSain et al., using an improved experimental method to obtain time-resolved OH concentrations for pulsed-photolytic Cl-initiated oxidation of propane. The results are modeled with master-equation-based rate coefficients incorporated into a kinetic mechanism. Quantitative agreement can be obtained, providing experimental validation for the OH-producing pathways that are crucial for autoignition. The importance of the rigorous treatment of the kinetics for these highly pressure and temperature dependent reactions is emphasized, as well as the significance of the formally direct pathways such as chemical activation. (C) 2010 The Combustion Institute. Published by Elsevier Inc. All rights reserved.
C1 [Huang, Haifeng; Merthe, Daniel J.; Zador, Judit; Jusinski, Leonard E.; Taatjes, Craig A.] Sandia Natl Labs, Combust Res Facil, Livermore, CA 94551 USA.
RP Taatjes, CA (reprint author), Sandia Natl Labs, Combust Res Facil, Mail Stop 9055, Livermore, CA 94551 USA.
EM cataatj@sandia.gov
RI Zador, Judit/A-7613-2008; Huang, Haifeng/J-7936-2012
OI Zador, Judit/0000-0002-9123-8238; 
FU Division of Chemical Sciences, Geosciences, and Biosciences, the Office
   of Basic Energy Sciences, the U.S. Department of Energy; 
   [DE-AC04-94-AL85000]
FX The authors thank Stephen J. Klippenstein for providing the necessary
   input files for the master equation calculations. This work is supported
   by the Division of Chemical Sciences, Geosciences, and Biosciences, the
   Office of Basic Energy Sciences, the U.S. Department of Energy. Sandia
   is a multi-program laboratory operated by Sandia Corporation, a Lockheed
   Martin Company, for the National Nuclear Security Administration under
   contract DE-AC04-94-AL85000.
NR 31
TC 24
Z9 24
U1 3
U2 18
PU ELSEVIER SCIENCE INC
PI NEW YORK
PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA
SN 1540-7489
J9 P COMBUST INST
JI Proc. Combust. Inst.
PY 2011
VL 33
BP 293
EP 299
DI 10.1016/j.proci.2010.06.039
PN 1
PG 7
WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering,
   Mechanical
SC Thermodynamics; Energy & Fuels; Engineering
GA 700XZ
UT WOS:000285780200023
ER

PT J
AU Klippenstein, SJ
   Harding, LB
   Davis, MJ
   Tomlin, AS
   Skodje, RT
AF Klippenstein, Stephen J.
   Harding, Lawrence B.
   Davis, Michael J.
   Tomlin, Alison S.
   Skodje, Rex T.
TI Uncertainty driven theoretical kinetics studies for CH3OH ignition:
   HO2+CH3OH and O-2+CH3OH
SO PROCEEDINGS OF THE COMBUSTION INSTITUTE
LA English
DT Article
DE CH3OH; CH3OH + HO2; CH3OH + O-2; Ab initio; Transition state theory
ID MULTIREFERENCE PERTURBATION-THEORY; TRANSITION-STATE THEORY; METHANOL
   OXIDATION; RATE CONSTANTS; COMBUSTION CHEMISTRY; WAVE-FUNCTIONS;
   ABSTRACTION; MECHANISM; DATABASE; BARRIER
AB A combination of global uncertainty screening and ab initio theoretical chemical kinetics is used to iteratively improve the mechanism of Li et al. [3] for the ignition of methanol at high pressure. The initial application of the screening analysis indicates that the CH3OH + HO2 reaction dominates the uncertainty in the predicted ignition delay for stoichiometric CH3OH combustion at 1100 K and 20 bar. The rate coefficients for both product channels (CH2OH + H2O2 and CH3O + H2O2) in this reaction are predicted with ab initio transition state theory employing barriers and rovibrational properties obtained at the CCSD(T)/CBS//CASPT2/cc-pvtz level. The estimated uncertainty in these predictions is a factor of 2. The second iteration of the screening analysis indicates that the CH3OH + O-2 reaction next dominates the uncertainty in the ignition delay at high pressure. The associated rate coefficient is updated using a two transition state model that employs CCSD(T)/CBS//CASPT2/cc-pvtz properties for the tight transition state and direct CASPT2/aug-cc-pvdz based variable reaction coordinate transition state theory for the barrierless formation of the long-range CH2OH center dot center dot center dot HO2 complex. The final predictions for the ignition delay are a factor of 4 greater than those with the original model and the width of the distributions of ignition delay relative to its peak value decreases by a factor of 3. Further reduction in the uncertainty will require more accurate predictions for the CH3OH + HO2 reaction and new predictions for the HO2+ HO2 reaction. The predictions for the CH3OH + HO2 -> CH2OH + H2O2, CH3OH + HO2 -> CH3O + H2O2, and CH3OH + O-2 -> CH2OH + HO2 rate constants are well represented over the 400-2500 K temperature range, by the expressions 3.78 x 10(-29) T-5.06 exp(-5140/T), 5.54 x 10(-26) T-4.12 exp(-8170/T) and 5.95 x 10(-19) T-2.27 exp(-21520/T) cm(3) molecule(-1) s(-1), respectively, where T is in K. (C) 2010 The Combustion Institute. Published by Elsevier Inc. All rights reserved.
C1 [Klippenstein, Stephen J.; Harding, Lawrence B.; Davis, Michael J.] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA.
   [Tomlin, Alison S.] Univ Leeds, Energy & Resources Res Inst, Sch Proc Environm & Mat Engn, Leeds LS2 9JT, W Yorkshire, England.
   [Skodje, Rex T.] Univ Colorado, Dept Chem & Biochem, Boulder, CO 80309 USA.
RP Klippenstein, SJ (reprint author), Argonne Natl Lab, Chem Sci & Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA.
EM sjk@anl.gov
OI Klippenstein, Stephen/0000-0001-6297-9187
FU Division of Chemical Sciences, Geosciences, and Biosciences; Office of
   Basic Energy Sciences; US Department of Energy [DE-AC02-06CH11357]
FX This work was supported by the Division of Chemical Sciences,
   Geosciences, and Biosciences, the Office of Basic Energy Sciences, the
   US Department of Energy, under contract number DE-AC02-06CH11357.
NR 37
TC 60
Z9 62
U1 5
U2 46
PU ELSEVIER SCIENCE INC
PI NEW YORK
PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA
SN 1540-7489
J9 P COMBUST INST
JI Proc. Combust. Inst.
PY 2011
VL 33
BP 351
EP 357
DI 10.1016/j.proci.2010.05.066
PN 1
PG 7
WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering,
   Mechanical
SC Thermodynamics; Energy & Fuels; Engineering
GA 700XZ
UT WOS:000285780200030
ER

PT J
AU Naik, CV
   Westbrook, CK
   Herbinet, O
   Pitz, WJ
   Mehl, M
AF Naik, C. V.
   Westbrook, C. K.
   Herbinet, O.
   Pitz, W. J.
   Mehl, M.
TI Detailed chemical kinetic reaction mechanism for biodiesel components
   methyl stearate and methyl oleate
SO PROCEEDINGS OF THE COMBUSTION INSTITUTE
LA English
DT Article
DE Kinetic mechanisms; Oxidation; Biofuels; Modeling
ID LOW-TEMPERATURE OXIDATION; JET-STIRRED REACTOR; DIESEL-ENGINES;
   SELF-IGNITION; N-HEXADECANE; DOUBLE-BOND; COMBUSTION; EMISSIONS; ESTERS;
   HYDROCARBONS
AB New chemical kinetic reaction mechanisms are developed for two of the five major components of biodiesel fuel, methyl stearate and methyl oleate. The mechanisms are produced using existing reaction classes and rules for reaction rates, with additional reaction classes to describe other reactions unique to methyl ester species. Mechanism capabilities were examined by computing fuel/air autoignition delay times and comparing the results with more conventional hydrocarbon fuels for which experimental results are available. Additional comparisons were carried out with measured results taken from jet-stirred reactor experiments for rapeseed oil methyl ester fuels. In both sets of computational tests, methyl oleate was found to be slightly less reactive than methyl stearate, and an explanation of this observation is made showing that the double bond in methyl oleate inhibits certain low temperature chain branching reaction pathways important in methyl stearate. The resulting detailed chemical kinetic reaction mechanism includes more approximately 3500 chemical species and more than 17,000 chemical reactions. (C) 2010 The Combustion Institute. Published by Elsevier Inc. All rights reserved.
C1 [Naik, C. V.] React Design Inc, San Diego, CA USA.
   [Herbinet, O.] Nancy Univ ENSIC, CNRS, Nancy, France.
RP Westbrook, CK (reprint author), Lawrence Livermore Natl Lab, Livermore, CA 94550 USA.
EM westbrook1@llnl.gov
RI herbinet, olivier/H-2571-2013; Mehl, Marco/A-8506-2009; 
OI Mehl, Marco/0000-0002-2227-5035; herbinet, olivier/0000-0002-2155-098X
FU US Department of Energy, Office of Vehicle Technologies; US Department
   of Energy, Lawrence Liver-more National Laboratory [DE-AC52-07NA27344]
FX This work was supported in part by the US Department of Energy, Office
   of Vehicle Technologies, and the authors thank program managers Gurpreet
   Singh and Kevin Stork for their support. This work performed under the
   auspices of the US Department of Energy by Lawrence Livermore National
   Laboratory under Contract DE-AC52-07NA27344.
NR 32
TC 43
Z9 46
U1 2
U2 25
PU ELSEVIER SCIENCE INC
PI NEW YORK
PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA
SN 1540-7489
J9 P COMBUST INST
JI Proc. Combust. Inst.
PY 2011
VL 33
BP 383
EP 389
DI 10.1016/j.proci.2010.05.007
PN 1
PG 7
WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering,
   Mechanical
SC Thermodynamics; Energy & Fuels; Engineering
GA 700XZ
UT WOS:000285780200034
ER

PT J
AU Sarathy, SM
   Thomson, MJ
   Pitz, WJ
   Lu, T
AF Sarathy, S. M.
   Thomson, M. J.
   Pitz, W. J.
   Lu, T.
TI An experimental and kinetic modeling study of methyl decanoate
   combustion
SO PROCEEDINGS OF THE COMBUSTION INSTITUTE
LA English
DT Article
DE Methyl decanoate; Skeletal mechanism; Biodiesel; Combustion; Chemical
   kinetic model
ID JET-STIRRED REACTOR; BIODIESEL SURROGATE; ETHYL PROPANOATE; OXIDATION;
   BUTANOATE; ESTERS; MECHANISM; FLAME; DECOMPOSITION; AUTOIGNITION
AB Biodiesel is typically a mixture of long chain fatty acid methyl esters for use in compression ignition engines. Improving biofuel engine performance requires understanding its fundamental combustion properties and the pathways of combustion. This research study presents new combustion data for methyl decanoate in an opposed-flow diffusion flame. An improved detailed chemical kinetic model for methyl decanoate combustion is developed, which serves as the basis for deriving a skeletal mechanism via the direct relation graph method. The novel skeletal mechanism consists of 648 species and 2998 reactions. The skeletal mechanism reproduces the behavior of the fully detailed mechanism in plug flow and stirred reactors for temperatures of 900-1800 K, equivalence ratios of 0.25-2.0, and pressures of 101 and 1013 kPa. This mechanism well predicts the methyl decanoate opposed-flow diffusion flame data. The results from the flame simulations indicate that methyl decanoate is consumed via abstraction of hydrogen atoms to produce fuel radicals, which lead to the production of alkenes. The ester moiety in methyl decanoate leads to the formation of low molecular weight oxygenated compounds such as carbon monoxide, formaldehyde, and ketene. (C) 2010 The Combustion Institute. Published by Elsevier Inc. All rights reserved.
C1 [Sarathy, S. M.; Thomson, M. J.] Univ Toronto, Dept Mech & Ind Engn, Toronto, ON M5S 3G8, Canada.
   [Pitz, W. J.] Lawrence Livermore Natl Lab, Phys & Life Sci Directorate, Livermore, CA 94550 USA.
   [Lu, T.] Univ Connecticut, Dept Mech Engn, Storrs, CT 06269 USA.
RP Thomson, MJ (reprint author), Univ Toronto, Dept Mech & Ind Engn, 5 Kings Coll Rd, Toronto, ON M5S 3G8, Canada.
EM thomson@mie.utoronto.ca
RI Lu, Tianfeng/D-7455-2014; Sarathy, S. Mani/M-5639-2015
OI Lu, Tianfeng/0000-0001-7536-1976; Sarathy, S. Mani/0000-0002-3975-6206
FU U.S. Department of Energy, Lawrence Livermore National Laboratory
   [DE-AC52-07NA27344]; National Science Foundation [0904771]
FX The portion of this work supported by LLNL was performed under the
   auspices of the U.S. Department of Energy by Lawrence Livermore National
   Laboratory under Contract DE-AC52-07NA27344. The work at University of
   Connecticut was supported by the National Science Foundation under Grant
   No. 0904771. Any opinions, findings, and conclusions or recommendations
   expressed in this material are those of the authors and do not
   necessarily reflect the views of the National Science Foundation.
NR 36
TC 41
Z9 42
U1 2
U2 21
PU ELSEVIER SCIENCE INC
PI NEW YORK
PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA
SN 1540-7489
J9 P COMBUST INST
JI Proc. Combust. Inst.
PY 2011
VL 33
BP 399
EP 405
DI 10.1016/j.proci.2010.06.058
PN 1
PG 7
WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering,
   Mechanical
SC Thermodynamics; Energy & Fuels; Engineering
GA 700XZ
UT WOS:000285780200036
ER

PT J
AU Zhang, P
   Klippenstein, SJ
   Sun, HY
   Law, CK
AF Zhang, Peng
   Klippenstein, Stephen J.
   Sun, Hongyan
   Law, Chung K.
TI Ab initio kinetics for the decomposition of monomethylhydrazine
   (CH3NHNH2)
SO PROCEEDINGS OF THE COMBUSTION INSTITUTE
LA English
DT Article
DE Monomethylhydrazine; Ab initio; Transition state theory; Master equation
ID TRANSITION-STATE THEORY; THERMAL UNIMOLECULAR REACTIONS; COLLISION RATE
   CONSTANTS; FALL-OFF RANGE; PREDICTIVE THEORY; MASTER EQUATION;
   WAVE-FUNCTIONS; BASIS-SET; RADICALS; ATOMS
AB The decomposition kinetics of CH3NHNH2 (monomethylhydrazine) is studied with ab initio transition state theory-based master equation analyses. The simple NN and CN bond fissions to produce the radicals CH3NH + NH2 or CH3 + NHNH2 are expected to dominate the decomposition kinetics. The transition states for these two bond fissions are studied with variable reaction coordinate transition state theory employing directly determined CASPT2/aug-cc-pVDZ interaction energies. Orientation independent corrections for limitations in the basis set and for the effects of conserved mode geometry relaxation are included. The bond dissociation energies are evaluated at the QCISD(T)/CBS//B3LYP/6-311++G(d,p) level. The transition state theory analysis directly provides high pressure dissociation and recombination rate coefficients. Predictions for the pressure dependence and product branching in the dissociation of CH3NHNH2 are obtained by solving the master equation. (C) 2010 The Combustion Institute. Published by Elsevier Inc. All rights reserved.
C1 [Klippenstein, Stephen J.] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA.
   [Zhang, Peng; Sun, Hongyan; Law, Chung K.] Princeton Univ, Dept Mech & Aerosp Engn, Princeton, NJ 08544 USA.
RP Klippenstein, SJ (reprint author), Argonne Natl Lab, Chem Sci & Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA.
EM sjk@anl.gov
RI Law, Chung /E-1206-2013; 
OI Zhang, Peng/0000-0002-1806-4200; Klippenstein,
   Stephen/0000-0001-6297-9187
FU US Army Research Office; Department of Energy; Division of Chemical
   Sciences, Geosciences, and Biosciences; Office of Basic Energy Sciences;
   US Department of Energy [DE-AC02-06CH11357]
FX The work at Princeton University was supported in part by the US Army
   Research Office. The collaboration between Princeton University and
   Argonne National Laboratory was facilitated through the Combustion
   Energy Frontier Research Center sponsored by the Department of Energy.
   The work at Argonne was supported by the Division of Chemical Sciences,
   Geosciences, and Biosciences, the Office of Basic Energy Sciences, the
   US Department of Energy, under contract number DE-AC02-06CH11357.
NR 32
TC 8
Z9 8
U1 0
U2 22
PU ELSEVIER SCIENCE INC
PI NEW YORK
PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA
SN 1540-7489
J9 P COMBUST INST
JI Proc. Combust. Inst.
PY 2011
VL 33
BP 425
EP 432
DI 10.1016/j.proci.2010.05.010
PN 1
PG 8
WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering,
   Mechanical
SC Thermodynamics; Energy & Fuels; Engineering
GA 700XZ
UT WOS:000285780200039
ER

PT J
AU Cain, JP
   Camacho, J
   Phares, DJ
   Wang, H
   Laskin, A
AF Cain, Jeremy P.
   Camacho, Joaquin
   Phares, Denis J.
   Wang, Hai
   Laskin, Alexander
TI Evidence of aliphatics in nascent soot particles in premixed ethylene
   flames
SO PROCEEDINGS OF THE COMBUSTION INSTITUTE
LA English
DT Article
DE Soot; Premixed flame; Chemical composition; Particle size distribution;
   FT-IR
ID TRANSMISSION ELECTRON-MICROSCOPY; SIZE DISTRIBUTION-FUNCTIONS; INVERSE
   DIFFUSION FLAME; OXYGEN-ARGON FLAME; INCIPIENT SOOT; NANOPARTICLES;
   COMBUSTION; REACTIVITY
AB Chemical composition of nascent soot in burner-stabilized, premixed ethylene-oxygen-argon flames was studied using micro-FT-IR spectroscopy. The flames have an identical unburned gas composition with equivalence ratio equal to 2.07, but they differ in cold gas velocity. Nascent soot was sampled using a dilution probe over a range of burner surface-to-probe separation. The particles were deposited on thin-film substrates in a cascade impactor at two cut sizes of D-50 = 10 and 56 nm. The micro-FT-IR spectra revealed the presence of aliphatic C-H, aromatic C-H and a number of oxygenated functionalities. Spectral analyses were made to quantify variations of the aliphatic and aromatic C-H groups with flame temperature and sampling position. Results show that the aliphatic-to-aromatic C-H ratio is greater than unity in all cases, indicating the presence of an appreciable amount of aliphatic C-H bonds in nascent soot. The relative content of aliphatic components was found to increase with an increase in the maximum flame temperature. To examine the nature of these aliphatic constituents, a thermal desorption-chemical ionization time-of-flight mass spectrometry was used to softly fragment a soot sample and ionize the fragments. Results suggest that the aliphatic constituents are alkylated aromatics with molecular weights spanning from 200 to 900 amu. This work provides definitive and quantitative observations that aliphatics are abundant at early stages of soot mass and size growth. (C) 2010 The Combustion Institute. Published by Elsevier Inc. All rights reserved.
C1 [Cain, Jeremy P.; Camacho, Joaquin; Phares, Denis J.; Wang, Hai] Univ So Calif, Dept Aerosp & Mech Engn, Los Angeles, CA 90089 USA.
   [Laskin, Alexander] Pacific NW Natl Lab, William R Wiley Environm Mol Sci Lab, Richland, WA 99352 USA.
RP Wang, H (reprint author), Univ So Calif, Dept Aerosp & Mech Engn, Los Angeles, CA 90089 USA.
EM haiw@usc.edu; alexander.laskin@pnl.gov
RI Wang, Hai/A-1292-2009; Laskin, Alexander/I-2574-2012
OI Wang, Hai/0000-0001-6507-5503; Laskin, Alexander/0000-0002-7836-8417
FU National Aeronautics and Space Administration [NNG06GE89G]; Strategic
   Environmental Research and Developmental Program; National Science
   Foundation [CBET 0651990]; DOE's Office of Biological and Environmental
   Research; US Department of Energy by Battelle Memorial Institute
   [DE-AC06-76RL0 1830]
FX AL acknowledges support by the National Aeronautics and Space
   Administration (Grant NNG06GE89G). The work at USC was supported by the
   Strategic Environmental Research and Developmental Program and the
   National Science Foundation (CBET 0651990). A part of the flame
   experiments and all of the FT-IR analyses were performed at EMSL, a
   national scientific user facility sponsored by the DOE's Office of
   Biological and Environmental Research and located at Pacific Northwest
   National Laboratory (PNNL). PNNL is operated by the US Department of
   Energy by Battelle Memorial Institute under Contract No. DE-AC06-76RL0
   1830.
NR 39
TC 23
Z9 28
U1 3
U2 15
PU ELSEVIER SCIENCE INC
PI NEW YORK
PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA
SN 1540-7489
J9 P COMBUST INST
JI Proc. Combust. Inst.
PY 2011
VL 33
BP 533
EP 540
DI 10.1016/j.proci.2010.06.164
PN 1
PG 8
WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering,
   Mechanical
SC Thermodynamics; Energy & Fuels; Engineering
GA 700XZ
UT WOS:000285780200052
ER

PT J
AU Hansen, N
   Kasper, T
   Yang, B
   Cool, TA
   Li, W
   Westmoreland, PR
   Osswald, P
   Kohse-Hoinghaus, K
AF Hansen, N.
   Kasper, T.
   Yang, B.
   Cool, T. A.
   Li, W.
   Westmoreland, P. R.
   Osswald, P.
   Kohse-Hoeinghaus, K.
TI Fuel-structure dependence of benzene formation processes in premixed
   flames fueled by C6H12 isomers
SO PROCEEDINGS OF THE COMBUSTION INSTITUTE
LA English
DT Article
DE C6H12 fuels; Laminar flames; Mass spectrometry; Benzene formation
ID PHOTOIONIZATION MASS-SPECTROMETRY; STOICHIOMETRIC CYCLOHEXANE FLAME;
   AROMATIC-HYDROCARBON FORMATION; RICH FLAMES; COMBUSTION CHEMISTRY;
   FORMATION MECHANISMS; 1-HEXENE OXIDATION; NONPREMIXED FLAMES; REACTION
   PATHWAYS; GROWTH-PROCESSES
AB The fuel-structure-dependent significance of various benzene formation pathways is analyzed using data from rich (phi = 1.7) flames fueled by four C6H12 isomers: 1-hexene, cyclohexane, methylcyclopentane, and 3,3-dimethyl-1-butene. The isomer-resolved chemical compositions of the four premixed, laminar low-pressure flat flames are determined by flame-sampling molecular-beam mass spectrometry employing single-photon ionization by synchrotron generated vacuum-ultraviolet photons. Isomer-resolving photo-ionization efficiency curves and quantitative mole fraction profiles reveal the dominant fuel destruction pathways, the influence of different fuel consumption processes on the formation of commonly considered benzene precursors, and the contributions of several routes towards benzene formation. While propargyl and allyl radicals dominate benzene formation in the combustion of 1-hexene, contributions from reactions involving i-C4H5 and C5H5 radicals are revealed in the flames of 3,3-dimethyl-1-butene and methylcyclopentane, respectively. Close to the burner surface, successive dehydrogenation of the fuel is found to be important for the cyclohexane flame and to some smaller extent for the methylcyclopentane flame. (C) 2010 The Combustion Institute. Published by Elsevier Inc. All rights reserved.
C1 [Hansen, N.; Kasper, T.] Sandia Natl Labs, Combust Res Facil, Livermore, CA 94551 USA.
   [Yang, B.; Cool, T. A.] Cornell Univ, Sch Appl & Engn Phys, Ithaca, NY 14853 USA.
   [Li, W.; Westmoreland, P. R.] N Carolina State Univ, Dept Chem & Biomol Engn, Raleigh, NC 27695 USA.
   [Osswald, P.; Kohse-Hoeinghaus, K.] Univ Bielefeld, Dept Chem, D-33615 Bielefeld, Germany.
RP Hansen, N (reprint author), Sandia Natl Labs, Combust Res Facil, Livermore, CA 94551 USA.
EM nhansen@sandia.gov
RI Yang, Bin/A-7158-2008; Kohse-Hoinghaus, Katharina/A-3867-2012; Hansen,
   Nils/G-3572-2012; Osswald, Patrick/N-3377-2013; Kasper, Tina/A-2975-2017
OI Yang, Bin/0000-0001-7333-0017; Osswald, Patrick/0000-0002-2257-2988;
   Kasper, Tina/0000-0003-3993-5316
FU Office of Basic Energy Sciences (BES); US Department of Energy (USDOE)
   [DE-FG02-91ER14192, DE-FG02-01ER1 518, KO 1363/18-3]; NNSA
   [DE-AC04-94-AL85000]; BES/USDOE [DE-AC02-05CH11231]
FX We thank Paul Fugazzi and Sarah Ferrell for technical assistance. This
   work is supported by the Office of Basic Energy Sciences (BES), US
   Department of Energy (USDOE), under DE-FG02-91ER14192 (PRW) and
   DE-FG02-01ER1 518 (TAC), and by the DFG under KO 1363/18-3 (KKH). Sandia
   is a multi-program laboratory operated by Sandia Corporation for NNSA
   under contract DE-AC04-94-AL85000. The Advanced Light Source is
   supported by BES/USDOE under DE-AC02-05CH11231.
NR 46
TC 28
Z9 30
U1 3
U2 39
PU ELSEVIER SCIENCE INC
PI NEW YORK
PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA
SN 1540-7489
J9 P COMBUST INST
JI Proc. Combust. Inst.
PY 2011
VL 33
BP 585
EP 592
DI 10.1016/j.proci.2010.05.056
PN 1
PG 8
WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering,
   Mechanical
SC Thermodynamics; Energy & Fuels; Engineering
GA 700XZ
UT WOS:000285780200058
ER

PT J
AU You, XQ
   Whitesides, R
   Zubarev, D
   Lester, WA
   Frenklach, M
AF You, Xiaoqing
   Whitesides, Russell
   Zubarev, Dmitry
   Lester, William A., Jr.
   Frenklach, Michael
TI Bay-capping reactions: Kinetics and influence on graphene-edge growth
SO PROCEEDINGS OF THE COMBUSTION INSTITUTE
LA English
DT Article
DE Soot; Graphene; PAH; Surface growth; Reaction mechanisms
ID POLYCYCLIC AROMATIC-HYDROCARBONS; SOOT FORMATION; LAYER GROWTH;
   SIMULATION; MIGRATION; FLAME; MOLECULES; CHEMISTRY; MECHANISM; ACETYLENE
AB A capping reaction was found in a recent study to cause curvature in graphene edges and affect their growth rates. This reaction is initiated by acetylene addition to an armchair-like graphene radical site containing an embedded five-member ring. In this work, a combination of quantum-chemical calculations and reaction rate analysis was employed to explore the elementary steps of bay-capping reactions and to derive their rate coefficients. To evaluate the influence of the embedded five-member ring on six-member ring cyclization, the energetics and reaction rates of capping an embedded five-member ring were compared with those of capping a graphene armchair site. Detailed kinetic Monte Carlo simulations were performed to model evolution of graphene edges at conditions typical of soot growth and to examine the influence of the newly-derived rate coefficients. (C) 2010 The Combustion Institute. Published by Elsevier Inc. All rights reserved.
C1 [You, Xiaoqing; Frenklach, Michael] Univ Calif Berkeley, Dept Mech Engn, Berkeley, CA 94720 USA.
   [Whitesides, Russell] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA.
   [Zubarev, Dmitry; Lester, William A., Jr.] Univ Calif Berkeley, Dept Chem, Kenneth S Pitzer Ctr Theoret Chem, Berkeley, CA 94720 USA.
   [Lester, William A., Jr.] Lawrence Berkeley Lab, Div Chem Sci, Berkeley, CA 94720 USA.
   [Frenklach, Michael] Lawrence Berkeley Lab, Environm Energy Technol Div, Berkeley, CA 94720 USA.
RP You, XQ (reprint author), Univ Calif Berkeley, Dept Mech Engn, Berkeley, CA 94720 USA.
EM xiaoqing.you@berkeley.edu
RI You, Xiaoqing/B-1240-2015
FU Office of Energy Research, Office of Basic Energy Sciences, Chemical
   Sciences, Geosciences and Biosciences Division of the US Department of
   Energy, [DE-AC03-76F00098]; US Army Corps of Engineers, Humphreys
   Engineering Center [W912HQ-07-C-0044]; National Science Foundation [NSF
   CHE-0809969]
FX W.A.L. and M. F. were supported by the Director, Office of Energy
   Research, Office of Basic Energy Sciences, Chemical Sciences,
   Geosciences and Biosciences Division of the US Department of Energy,
   under Contract No. DE-AC03-76F00098. X.Y. and M. F. were supported in
   part by the US Army Corps of Engineers, Humphreys Engineering Center
   Support Activity, under Contract No. W912HQ-07-C-0044. D.Y.Z. was
   supported by the National Science Foundation under Grant No. NSF
   CHE-0809969.
NR 45
TC 12
Z9 13
U1 0
U2 18
PU ELSEVIER SCIENCE INC
PI NEW YORK
PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA
SN 1540-7489
J9 P COMBUST INST
JI Proc. Combust. Inst.
PY 2011
VL 33
BP 685
EP 692
DI 10.1016/j.proci.2010.05.110
PN 1
PG 8
WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering,
   Mechanical
SC Thermodynamics; Energy & Fuels; Engineering
GA 700XZ
UT WOS:000285780200070
ER

PT J
AU Kliewer, CJ
   Gao, Y
   Seeger, T
   Kiefer, J
   Patterson, BD
   Settersten, TB
AF Kliewer, Christopher J.
   Gao, Yi
   Seeger, Thomas
   Kiefer, Johannes
   Patterson, Brian D.
   Settersten, Thomas B.
TI Picosecond time-resolved pure-rotational coherent anti-Stokes Raman
   spectroscopy in sooting flames
SO PROCEEDINGS OF THE COMBUSTION INSTITUTE
LA English
DT Article
DE Time-resolved CARS; Thermometry; Soot; Combustion
ID TEMPERATURE-MEASUREMENTS; SCATTERING THERMOMETRY; CARS; N-2; MIXTURES;
   SPECTRA; O-2; NITROGEN; AIR; CO
AB The development of time-resolved dual-broadband pure-rotational coherent anti-Stokes Raman spectroscopy using picosecond laser pulses is investigated for use in the study of highly sooting flames. Axi-symmetric ethylene and propane diffusion flames were studied. Suppression of nonresonant and Raman resonant interference signals is demonstrated by delaying the probe pulse beyond the temporal envelope of the pump pulses, and these spectra are compared with those obtained using conventional polarization-based interference suppression techniques. Flame profiles for both temperature and the O-2 to N-2 ratio are obtained. Evaluated temperatures are corrected for delay-induced spectral heating and compared to published thermocouple measurements. Published by Elsevier Inc. on behalf of The Combustion Institute.
C1 [Kliewer, Christopher J.; Patterson, Brian D.; Settersten, Thomas B.] Sandia Natl Labs, Combust Res Facil, Livermore, CA 94551 USA.
   [Gao, Yi; Seeger, Thomas] Univ Erlangen Nurnberg, Lehrstuhl Tech Thermodynam, Erlangen Grad Sch Adv Opt Technol SAOT, D-91058 Erlangen, Germany.
   [Kiefer, Johannes] Univ Aberdeen, Sch Engn, Aberdeen AB24 3UE, Scotland.
RP Kliewer, CJ (reprint author), Sandia Natl Labs, Combust Res Facil, Livermore, CA 94551 USA.
EM cjkliew@sandia.gov
RI Kiefer, Johannes/C-6522-2008; Settersten, Thomas/B-3480-2009; Kliewer,
   Christopher/E-4070-2010; Seeger, Thomas/C-3951-2017
OI Kiefer, Johannes/0000-0002-0837-3456; Settersten,
   Thomas/0000-0002-8017-0258; Kliewer, Christopher/0000-0002-2661-1753;
   Seeger, Thomas/0000-0002-9145-5910
FU US Department of Energy, Office of Basic Energy Sciences, Division of
   Chemical Sciences; US Department of Energy's National Nuclear Security
   Administration [DE-AC04-94AL85000]
FX Funding provided by the US Department of Energy, Office of Basic Energy
   Sciences, Division of Chemical Sciences. Sandia is a multiprogram
   laboratory operated by Sandia Corporation, a Lockheed Martin Company,
   for the US Department of Energy's National Nuclear Security
   Administration under Contract DE-AC04-94AL85000.
NR 30
TC 33
Z9 33
U1 4
U2 21
PU ELSEVIER SCIENCE INC
PI NEW YORK
PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA
SN 1540-7489
J9 P COMBUST INST
JI Proc. Combust. Inst.
PY 2011
VL 33
BP 831
EP 838
DI 10.1016/j.proci.2010.05.067
PN 1
PG 8
WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering,
   Mechanical
SC Thermodynamics; Energy & Fuels; Engineering
GA 700XZ
UT WOS:000285780200088
ER

PT J
AU Wang, LP
   Hawkes, ER
   Chen, JH
AF Wang, Lipo
   Hawkes, Evatt R.
   Chen, Jacqueline H.
TI Flame edge statistics in turbulent combustion
SO PROCEEDINGS OF THE COMBUSTION INSTITUTE
LA English
DT Article
DE Turbulent combustion; Flame edge; Flame patch; Extinction hole
ID JET DIFFUSION FLAME; EXTINCTION; DISSIPATION; REIGNITION; SIMULATION;
   CHEMISTRY; MODELS
AB The paper presents an analysis of extinction and re-ignition by a topological characterization of turbulent flame edges. Typically there exist two types of structures on the stoichiometric mixture-fraction isosurface: flame patches and extinction holes. Physically, flame patches are isolated burning islands on the stoichiometric isosurface surrounded by non-reactive regions; while its counterpart is defined as extinction holes, which are extinguished islands immersed in reactive regions. Based on a newly designed numerical algorithm to connect the fringe points of these segments, a more refined analysis can be performed by grouping them according to their sizes. These two different structures behave significantly different at different mixing and reaction stages during the extinction/re-ignition process. Conditioned on flame patches and extinction holes with respect to their sizes, some important properties have been investigated, such as heat release rate, surface curvature, scalar dissipation rate and flame edge speed. These statistics provide further insights into turbulent combustion and flame modeling. (C) 2010 The Combustion Institute. Published by Elsevier Inc. All rights reserved.
C1 [Wang, Lipo] Shanghai Jiao Tong Univ, UM SJTU Joint Inst, Shanghai 200240, Peoples R China.
   [Hawkes, Evatt R.] Univ New S Wales, Sch Photovolta & Renewable Energy Engn, Sydney, NSW 2052, Australia.
   [Chen, Jacqueline H.] Sandia Natl Labs, Combust Res Facil, Livermore, CA 94551 USA.
RP Wang, LP (reprint author), Shanghai Jiao Tong Univ, UM SJTU Joint Inst, Shanghai 200240, Peoples R China.
EM lipo.wang@sjtu.edu.cn; evatt.hawkes@unsw.edu.au; jhchen@sandia.gov
RI Hawkes, Evatt/C-5307-2012
OI Hawkes, Evatt/0000-0003-0539-7951
FU Division of Chemical Sciences, Geosciences and Biosciences, the Office
   of Basic Energy Sciences, the US Department of Energy
FX The authors are grateful to Prof. N. Peters for the inspiring discussion
   and the encouragement to attack this interesting topic. L. Wang
   acknowledges all the necessary help and instruction from Prof. F.
   Williams for the fundamental physics needed for this research. The DNS
   work was supported by the Division of Chemical Sciences, Geosciences and
   Biosciences, the Office of Basic Energy Sciences, the US Department of
   Energy. The authors are grateful to Dr. E. Richardson and Dr. R. Grout
   of SNL for their assistance in postprocessing the DNS data.
NR 27
TC 4
Z9 4
U1 1
U2 13
PU ELSEVIER SCIENCE INC
PI NEW YORK
PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA
SN 1540-7489
J9 P COMBUST INST
JI Proc. Combust. Inst.
PY 2011
VL 33
BP 1439
EP 1446
DI 10.1016/j.proci.2010.06.061
PN 1
PG 8
WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering,
   Mechanical
SC Thermodynamics; Energy & Fuels; Engineering
GA 700XZ
UT WOS:000285780200158
ER

PT J
AU Aspden, AJ
   Day, MS
   Bell, JB
AF Aspden, A. J.
   Day, M. S.
   Bell, J. B.
TI Characterization of low Lewis number flames
SO PROCEEDINGS OF THE COMBUSTION INSTITUTE
LA English
DT Article
DE Turbulent premixed combustion; Low Mach number flow; Adaptive mesh
   refinement; Lewis number effects; Lean premixed hydrogen
ID OXYGEN-NITROGEN MIXTURES; LOW-SWIRL INJECTOR; NUMERICAL-SIMULATION;
   COMPLEX CHEMISTRY; HYDROGEN; TURBULENCE; GRADIENT; FLOWS; H-2
AB A recent numerical study of turbulence-flame interactions in lean premixed hydrogen, where the Lewis number was approximately 0.36, observed that flames at different equivalence ratios presented significantly different behavior despite having the same Karlovitz and Damkohler numbers. This differing behavior is due to the thermodiffusively-unstable nature of low Lewis number flames. In more than one dimension, differential diffusion focuses fuel into hot regions increasing the local burning rate, which was found to affect the leaner hydrogen flames more significantly. Ultimately, this difference between idealized flat flames and freely-propagating flames undermines the characterization of turbulent flames through Karlovitz and Damkohler numbers based on flat laminar quantities. This paper considers refining the definitions of these dimensionless numbers by replacing the flat laminar flame values with freely-propagating values. In particular, we perform three-dimensional simulations of freely-propagating flames over a range of equivalence ratios, and use data from those simulations to define modified Karlovitz and Damkolher numbers. This provides a framework to classify low Lewis number turbulent flames in the context of the premixed combustion regime diagram that eliminates anomalies with the traditional definitions for low Lewis number flames. We then perform a series of turbulent flame simulations that show that our new definitions effectively eliminate the dependence on fuel equivalence ratio. Published by Elsevier Inc. on behalf of The Combustion Institute.
C1 [Aspden, A. J.; Day, M. S.; Bell, J. B.] Univ Calif Berkeley, Lawrence Berkeley Lab, Berkeley, CA 94720 USA.
RP Aspden, AJ (reprint author), Univ Calif Berkeley, Lawrence Berkeley Lab, Mail Stop 50A-1148,1 Cyclotron Rd, Berkeley, CA 94720 USA.
EM AJAspden@lbl.gov
RI Aspden, Andy/A-7391-2017
OI Aspden, Andy/0000-0002-2970-4824
FU LBNL; DOE; US Department of Energy [DE-AC02-05CH11231]
FX A.J.A. was supported by a Glenn T. Seaborg Fellowship at LBNL; J.B.B.
   was supported by the DOE Applied Mathematics Research Program; M.S.D.
   was supported by the DOE SciDAC Program. Simulations were performed on
   the Lawrencium at LBNL, and on Franklin (under an INCITE award) and
   Hopper at NERSC. All support is provided by the US Department of Energy
   under Contract No. DE-AC02-05CH11231.
NR 24
TC 24
Z9 24
U1 0
U2 5
PU ELSEVIER SCIENCE INC
PI NEW YORK
PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA
SN 1540-7489
J9 P COMBUST INST
JI Proc. Combust. Inst.
PY 2011
VL 33
BP 1463
EP 1471
DI 10.1016/j.proci.2010.05.090
PN 1
PG 9
WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering,
   Mechanical
SC Thermodynamics; Energy & Fuels; Engineering
GA 700XZ
UT WOS:000285780200161
ER

PT J
AU Aspden, AJ
   Day, MS
   Bell, JB
AF Aspden, A. J.
   Day, M. S.
   Bell, J. B.
TI Lewis number effects in distributed flames
SO PROCEEDINGS OF THE COMBUSTION INSTITUTE
LA English
DT Article
DE Turbulent premixed combustion; Low Mach number flow; Adaptive mesh
   refinement; Lewis number effects
ID LOW-SWIRL INJECTOR; TURBULENT COMBUSTION; NUMERICAL-SIMULATION; AIR
   FLAMES; GRADIENT
AB Recent computational studies have simulated a mode of distributed premixed combustion where turbulent mixing plays a significant role in the transport of mass and heat near the reaction zone. Under these conditions, molecular transport processes play a correspondingly smaller role. A consequence of burning in this regime is that changes in the composition can occur within the flame zone that modify the local burning rate. This effect depends on the Lewis number (ratio of molecular heat to mass diffusivity), and so the transition to distributed burning will be different for fuels with different Lewis numbers. In this paper, we examine the role of Lewis number on flames in the distributed burning regime. We use high-resolution three-dimensional flame simulations with detailed transport models to explore the turbulent combustion of lean premixed hydrogen, methane and propane mixtures. Turbulence-flame interactions are found to be more pronounced in hydrogen than in the other fuels. Published by Elsevier Inc. on behalf of The Combustion Institute.
C1 [Aspden, A. J.; Day, M. S.; Bell, J. B.] Univ Calif Berkeley, Lawrence Berkeley Lab, Berkeley, CA 94720 USA.
RP Aspden, AJ (reprint author), Univ Calif Berkeley, Lawrence Berkeley Lab, Mail Stop 50A-1148,1 Cyclotron Rd, Berkeley, CA 94720 USA.
EM AJAspden@lbl.gov
RI Aspden, Andy/A-7391-2017
OI Aspden, Andy/0000-0002-2970-4824
FU LBNL; DOE; US Department of Energy [DE-AC02-05CH11231]
FX A.J.A. was supported by a Glenn T. Seaborg Fellowship at LBNL; J.B.B.
   was supported by the DOE Applied Mathematics Research Program; M. S. D.
   was supported by the DOE SciDAC Program. Simulations were performed on
   Lawrencium at LBNL, and on Franklin (under an INCITE award) and Hopper
   at NERSC. All support is provided by the US Department of Energy under
   Contract No. DE-AC02-05CH11231.
NR 25
TC 27
Z9 27
U1 0
U2 10
PU ELSEVIER SCIENCE INC
PI NEW YORK
PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA
SN 1540-7489
J9 P COMBUST INST
JI Proc. Combust. Inst.
PY 2011
VL 33
BP 1473
EP 1480
DI 10.1016/j.proci.2010.05.095
PN 1
PG 8
WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering,
   Mechanical
SC Thermodynamics; Energy & Fuels; Engineering
GA 700XZ
UT WOS:000285780200162
ER

PT J
AU Punati, N
   Sutherland, JC
   Kerstein, AR
   Hawkes, ER
   Chen, JH
AF Punati, Naveen
   Sutherland, James C.
   Kerstein, Alan R.
   Hawkes, Evatt R.
   Chen, Jacqueline H.
TI An evaluation of the one-dimensional turbulence model: Comparison with
   direct numerical simulations of CO/H-2 jets with extinction and
   reignition
SO PROCEEDINGS OF THE COMBUSTION INSTITUTE
LA English
DT Article
DE Turbulent nonpremixed jet flame; Direct numerical simulation;
   One-dimensional turbulence; Extinction; Reignition
ID PREMIXED FLAMES; TRANSPORT; CLOSURE; FORMULATION; COMBUSTION; DIFFUSION;
   KINETICS; FLOWS
AB A variant of the one-dimensional turbulence (ODT) model formulated in an Eulerian reference frame is applied to a planar nonpremixed turbulent jet flame and results from the model prediction are compared with DNS data. The model employed herein solves the full set of conservation equations for mass, momentum, energy, and species on a one-dimensional domain corresponding to the transverse jet direction. The effects of turbulent mixing are modeled via a stochastic process, while the full range of diffusive-reactive length and time scales are resolved directly on the one-dimensional domain. A detailed chemical mechanism consisting of 11 species and 21 reactions and mixture-averaged transport is used in this study (consistent with DNS simulations). Comparisons between the model and DNS data in physical and state space are shown, including conditional statistics. Results indicate that the model accurately reproduces the DNS data set. Turbulence-chemistry interactions, including trends for extinction and reignition, are captured by the model. Differences observed between model prediction and data are the result of early excess extinction observed in the model. The reasons for the early extinction are discussed within the model context. (C) 2010 The Combustion Institute. Published by Elsevier Inc. All rights reserved.
C1 [Punati, Naveen; Sutherland, James C.] Univ Utah, Salt Lake City, UT 84112 USA.
   [Kerstein, Alan R.; Chen, Jacqueline H.] Sandia Natl Labs, Livermore, CA 94550 USA.
   [Hawkes, Evatt R.] Univ New S Wales, Sydney, NSW 2052, Australia.
RP Punati, N (reprint author), Univ Utah, 155 South 1452 East,Room 380, Salt Lake City, UT 84112 USA.
EM naveen.punati@utah.edu
RI Hawkes, Evatt/C-5307-2012; 
OI Hawkes, Evatt/0000-0003-0539-7951; Sutherland, James/0000-0002-2955-3472
FU Department of Energy [FC26-08NT0005015]; US Department of Energy, Office
   of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and
   Energy Biosciences; US Department of Energy [DE-AC04-94AL85000]; Office
   of Science of the U.S. Department of Energy [DE-AC05-00OR22725]
FX This material is based upon work supported by the Department of Energy
   under Award Number FC26-08NT0005015.; Work at Sandia was supported by
   the US Department of Energy, Office of Basic Energy Sciences, Division
   of Chemical Sciences, Geosciences and Energy Biosciences. Sandia is a
   multiprogram laboratory operated by Sandia Corporation, a Lockheed
   Martin Company, for the US Department of Energy under contract
   DE-AC04-94AL85000.; The DNS aspects of this research used computing
   resources of the National Center for Computational Sciences at Oak Ridge
   National Laboratory (NCCS/ORNL) which are supported by the Office of
   Science of the U.S. Department of Energy under contract number
   DE-AC05-00OR22725.
NR 34
TC 25
Z9 25
U1 1
U2 14
PU ELSEVIER SCIENCE INC
PI NEW YORK
PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA
SN 1540-7489
J9 P COMBUST INST
JI Proc. Combust. Inst.
PY 2011
VL 33
BP 1515
EP 1522
DI 10.1016/j.proci.2010.06.127
PN 1
PG 8
WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering,
   Mechanical
SC Thermodynamics; Energy & Fuels; Engineering
GA 700XZ
UT WOS:000285780200167
ER

PT J
AU Yoo, CS
   Richardson, ES
   Sankaran, R
   Chen, JH
AF Yoo, Chun Sang
   Richardson, Edward S.
   Sankaran, Ramanan
   Chen, Jacqueline H.
TI A DNS study on the stabilization mechanism of a turbulent lifted
   ethylene jet flame in highly-heated coflow
SO PROCEEDINGS OF THE COMBUSTION INSTITUTE
LA English
DT Article
DE Direct numerical simulation (DNS); Auto-ignition; Turbulent lifted
   flame; Ethylene; Reduced mechanism
ID DIRECT NUMERICAL-SIMULATION; CHARACTERISTIC BOUNDARY-CONDITIONS; FLOWS
AB Direct numerical simulation (DNS) of the near-field of a three-dimensional spatially-developing turbulent ethylene jet flame in highly-heated coflow is performed with a reduced mechanism to determine the stabilization mechanism. The DNS was performed at a jet Reynolds number of 10,000 with over 1.29 billion grid points. The results show that auto-ignition in a fuel-lean mixture at the flame base is the main source of stabilization of the lifted jet flame. The Damkohler number and chemical explosive mode (CEM) analysis also verify that auto-ignition occurs at the flame base. In addition to auto-ignition, Lagrangian tracking of the flame base reveals the passage of large-scale flow structures and their correlation with the fluctuations of the flame base similar to a previous study (Yoo et al., J. Fluid Mech. 640 (2009) 453-481) with hydrogen/air jet flames. It is also observed that the present lifted flame base exhibits a cyclic 'saw-tooth' shaped movement marked by rapid movement upstream and slower movement downstream. This is a consequence of the lifted flame being stabilized by a balance between consecutive auto-ignition events in hot fuel-lean mixtures and convection induced by the high-speed jet and coflow velocities. This is confirmed by Lagrangian tracking of key variables including the flame-normal velocity, displacement speed, scalar dissipation rate, and mixture fraction at the stabilization point. (C) 2010 The Combustion Institute. Published by Elsevier Inc. All rights reserved.
C1 [Yoo, Chun Sang] Ulsan Natl Inst Sci & Technol UNIST, Sch Mech & Adv Mat Engn, Ulsan 689798, South Korea.
   [Richardson, Edward S.; Chen, Jacqueline H.] Sandia Natl Labs, Combust Res Facil, Livermore, CA 94551 USA.
   [Sankaran, Ramanan] Oak Ridge Natl Lab, Natl Ctr Computat Sci, Oak Ridge, TN 37831 USA.
RP Yoo, CS (reprint author), Ulsan Natl Inst Sci & Technol UNIST, Sch Mech & Adv Mat Engn, Ulsan 689798, South Korea.
EM csyoo@unist.ac.kr
RI Yoo, Chun Sang/E-5900-2010; Sankaran, Ramanan/D-9254-2015
OI Yoo, Chun Sang/0000-0003-1094-4016; Sankaran,
   Ramanan/0000-0002-5352-9915
FU US Department of Energy; Division of Chemical Sciences, Geosciences, and
   Biosciences, Office of Basic Energy Sciences; Office of Advanced
   Scientific Computing Research; US Department of Energy, Office of
   Science, Office of Basic Energy Sciences [DE-SC0001198]; UNIST
FX The work at Ulsan National Institute of Science and Technology (UNIST)
   was supported by the 2009 Research Fund of UNIST. The work at Sandia
   National Laboratories (SNL) was supported by the US Department of
   Energy, the Division of Chemical Sciences, Geosciences, and Biosciences,
   Office of Basic Energy Sciences, and Office of Advanced Scientific
   Computing Research. JHC was supported as part of the Combustion Energy
   Frontier Research Center, an Energy Frontier Research Center funded by
   the US Department of Energy, Office of Science, Office of Basic Energy
   Sciences under Award Number DE-SC0001198. Figures 1, 3 and 4 were
   provided by Dr. L. Pickett, Dr. H. Yu at SNL, and Prof. T. Lu at the
   University of Connecticut, respectively.
NR 27
TC 67
Z9 69
U1 2
U2 26
PU ELSEVIER SCIENCE INC
PI NEW YORK
PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA
SN 1540-7489
J9 P COMBUST INST
JI Proc. Combust. Inst.
PY 2011
VL 33
BP 1619
EP 1627
DI 10.1016/j.proci.2010.06.147
PN 1
PG 9
WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering,
   Mechanical
SC Thermodynamics; Energy & Fuels; Engineering
GA 700XZ
UT WOS:000285780200179
ER

PT J
AU Grout, RW
   Gruber, A
   Yoo, CS
   Chen, JH
AF Grout, R. W.
   Gruber, A.
   Yoo, C. S.
   Chen, J. H.
TI Direct numerical simulation of flame stabilization downstream of a
   transverse fuel jet in cross-flow
SO PROCEEDINGS OF THE COMBUSTION INSTITUTE
LA English
DT Article
DE Direct numerical simulation; Transverse jet; Fuel injection; Flame
   stabilization; Hydrogen combustion
ID CHARACTERISTIC BOUNDARY-CONDITIONS; HYPERBOLIC SYSTEMS; COMBUSTION;
   HYDROGEN
AB A reactive transverse fuel jet in cross-flow (JICF) configuration is studied using three-dimensional direct numerical simulation (DNS) with detailed chemical kinetics in order to investigate the mechanism of flame stabilization in the near field of a fuel jet nozzle. JICF configurations are used in practical applications where high mixing rates are desirable between the jet and the cross-flow fluids such as fuel injection nozzles and dilution holes in gas turbine combustors. This study examines a nitrogen-diluted hydrogen transverse jet exiting a square nozzle perpendicularly into a cross-flow of heated air. Improved understanding of the flame stabilization mechanism acting downstream of the transverse fuel jet will enable the formulation of more reliable guidelines for design of fuel injection nozzles which promote intrinsic flashback safety by reducing the likelihood of the flame anchoring at the injection site. The core of the heat release is located near the trailing edge of the fuel jet, at approximately 4 nozzle diameters away from the wall, and is characterized by the simultaneous occurrence of locally stoichiometric reactants and low flow velocities in the mean. The location where the most upstream tendrils of the flame are found is in the region where coherent vortical structures originating from the jet shear layer interaction are present. Instantaneously, upstream flame movement is observed through propagation into the outer layers of jet vortices. (C) 2010 The Combustion Institute. Published by Elsevier Inc. All rights reserved.
C1 [Grout, R. W.; Chen, J. H.] Sandia Natl Labs, Combust Res Facil, Livermore, CA USA.
   [Gruber, A.] SINTEF Energy Res, Trondheim, Norway.
   [Yoo, C. S.] Ulsan Natl Inst Sci & Technol, Ulsan, South Korea.
RP Grout, RW (reprint author), Sandia Natl Labs, Combust Res Facil, Livermore, CA USA.
EM ray.grout@nrel.gov
RI Yoo, Chun Sang/E-5900-2010
OI Yoo, Chun Sang/0000-0003-1094-4016
FU office of Science of the US Department of Energy [DE-AC05-00OR22725];
   Division of Chemical Sciences, Geosciences, and Biosciences, Office of
   Basic Energy Sciences of the US Department of Energy; US Department of
   Energy [DE-AC04-94AL85000]; Research Council of Norway and Gassnova
FX Computational support for this project was supported by and this
   research used resources of the National Center for Computational
   Sciences at Oak Ridge National Laboratory, which is supported by the
   office of Science of the US Department of Energy under Contract
   DE-AC05-00OR22725. The work at Sandia National Laboratories was
   supported by the Division of Chemical Sciences, Geosciences, and
   Biosciences, Office of Basic Energy Sciences of the US Department of
   Energy and by the US Department of Energy SciDAC Program. SNL is a
   multiprogramme laboratory operated by Sandia Corporation, a Lockheed
   Martin Company for the US DOE under Contract DE-AC04-94AL85000. The
   authors would like to acknowledge the help of Dr. Hongfeng Yu in
   preparing the volume rendering in Fig. 1. The work at SINTEF is
   supported by the Climit Program of the Research Council of Norway and
   Gassnova.
NR 24
TC 44
Z9 46
U1 3
U2 17
PU ELSEVIER SCIENCE INC
PI NEW YORK
PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA
SN 1540-7489
EI 1873-2704
J9 P COMBUST INST
JI Proc. Combust. Inst.
PY 2011
VL 33
BP 1629
EP 1637
DI 10.1016/j.proci.2010.06.013
PN 1
PG 9
WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering,
   Mechanical
SC Thermodynamics; Energy & Fuels; Engineering
GA 700XZ
UT WOS:000285780200180
ER

PT J
AU Steinberg, AM
   Boxx, I
   Arndt, CM
   Frank, JH
   Meier, W
AF Steinberg, A. M.
   Boxx, I.
   Arndt, C. M.
   Frank, J. H.
   Meier, W.
TI Experimental study of flame-hole reignition mechanisms in a turbulent
   non-premixed jet flame using sustained multi-kHz PIV and crossed-plane
   OH PLIF
SO PROCEEDINGS OF THE COMBUSTION INSTITUTE
LA English
DT Article
DE Turbulent flames; Flame extinction; Edge-flames; High-speed diagnostics;
   Flame-vortex interaction
ID DIFFUSION FLAME; EDGE-FLAMES; FIELD MEASUREMENTS; EXTINCTION;
   COUNTERFLOW; DISSIPATION; SCALES
AB The dynamics of flame-hole reignition were studied experimentally in a turbulent non-premixed CH4/H-2/N-2 jet flame at Re-d = 22,800 (flame 'DLR-B' from the TNF workshop). Simultaneous measurements of the OH combustion radical and velocity field were performed using planar laser induced fluorescence (PLIF) and particle image velocimetry (PIV) at a sustained rate of 10 kHz. The dynamics of the reignition process were tracked through time and two reignition mechanisms were identified. Particular care was taken to reduce the influence of out-of-plane motion on the analyzed events by simultaneously measuring the OH distribution in crossed planes. Flame-holes reignited due to both edge-flame propagation and turbulent transport of burning flame segments. However, the edge-flame propagation mechanism was dominant and accounted for over 90% of the flame-hole reignition rate on average. Furthermore, the presence of large scale turbulent structures adjacent to a flame-hole did not necessarily result in reignition due to turbulent transport. Instead, the edge-flames propagated around the perimeter of such structures, indicating intervening regions of well mixed gas. The range of measured edge-flame propagation speeds agreed well that of highly-preheated premixed flames, with a mode of approximately 4 m/s and a mean of approximately 7 m/s. (C) 2010 The Combustion Institute. Published by Elsevier Inc. All rights reserved.
C1 [Steinberg, A. M.; Boxx, I.; Arndt, C. M.; Meier, W.] Deutsch Zentrum Luft & Raumfahrt DLR, Inst Verbrennungstech, D-70569 Stuttgart, Germany.
   [Frank, J. H.] Sandia Natl Labs, Combust Res Facil, Livermore, CA 94551 USA.
RP Steinberg, AM (reprint author), Deutsch Zentrum Luft & Raumfahrt DLR, Inst Verbrennungstech, Pfaffenwaldring 38-40, D-70569 Stuttgart, Germany.
EM adam.steinberg@dlr.de
RI Steinberg, Adam/A-9604-2010; Hang, Chen/H-5336-2011; Steinberg,
   Adam/H-5104-2011; 
OI Steinberg, Adam/0000-0001-6571-6673; Arndt,
   Christoph/0000-0003-0871-6620
FU Air Force Office of Scientific Research, Air Force Material Command,
   USAF [FA8655-08-1-3058]; US Department of Energy, Office of Basic Energy
   Sciences, Division of Chemical Sciences, Geosciences, and Biosciences;
   US Department of Energy [DE-AC04-94-AL85000]
FX Effort sponsored by the Air Force Office of Scientific Research, Air
   Force Material Command, USAF, under grant number FA8655-08-1-3058. The
   US Government is authorized to reproduce and distribute reprints for
   Government purpose notwithstanding any copyright notation thereon. This
   research also was supported by the US Department of Energy, Office of
   Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and
   Biosciences. Sandia National Laboratories is a multiprogram laboratory
   operated by Sandia Corporation, a Lockheed Martin Company, for the US
   Department of Energy under Contract DE-AC04-94-AL85000.
NR 21
TC 28
Z9 28
U1 2
U2 21
PU ELSEVIER SCIENCE INC
PI NEW YORK
PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA
SN 1540-7489
J9 P COMBUST INST
JI Proc. Combust. Inst.
PY 2011
VL 33
BP 1663
EP 1672
DI 10.1016/j.proci.2010.06.134
PN 1
PG 10
WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering,
   Mechanical
SC Thermodynamics; Energy & Fuels; Engineering
GA 700XZ
UT WOS:000285780200184
ER

PT J
AU Hecht, ES
   Shaddix, CR
   Molina, A
   Haynes, BS
AF Hecht, Ethan S.
   Shaddix, Christopher R.
   Molina, Alejandro
   Haynes, Brian S.
TI Effect of CO2 gasification reaction on oxy-combustion of pulverized coal
   char
SO PROCEEDINGS OF THE COMBUSTION INSTITUTE
LA English
DT Article
DE Coal combustion; Gasification; Oxy-fuel; CO2 recycle
ID CARBON-DIOXIDE; REACTION-KINETICS; FUEL COMBUSTION; DEVOLATILIZATION;
   IGNITION; STEAM; O-2
AB For oxy-combustion with flue gas recirculation, as is commonly employed, it is recognized that elevated CO2 levels affect radiant transport, the heat capacity of the gas, and other gas transport properties. A topic of widespread speculation has concerned the effect of the CO2 gasification reaction with coal char on the char burning rate. To give clarity to the likely impact of this reaction on the oxy-fuel combustion of pulverized coal char, the Surface Kinetics in Porous Particles (SKIPPY) code was employed for a range of potential CO2 reaction rates for a high-volatile bituminous coal char particle (130 mu m diameter) reacting in several O-2 concentration environments. The effects of boundary layer chemistry are also examined in this analysis. Under oxygen-enriched conditions, boundary layer reactions (converting CO to CO2, with concomitant heat release) are shown to increase the char particle temperature and burning rate, while decreasing the O-2 concentration at the particle surface. The CO2 gasification reaction acts to reduce the char particle temperature (because of the reaction endothermicity) and thereby reduces the rate of char oxidation. Interestingly, the presence of the CO2 gasification reaction increases the char conversion rate for combustion at low O-2 concentrations, but decreases char conversion for combustion at high O-2 concentrations. These calculations give new insight into the complexity of the effects from the CO2 gasification reaction and should help improve the understanding of experimentally measured oxy-fuel char combustion and burnout trends in the literature. (C) 2010 The Combustion Institute. Published by Elsevier Inc. All rights reserved.
C1 [Hecht, Ethan S.; Shaddix, Christopher R.] Sandia Natl Labs, Combust Res Facil, Livermore, CA 94550 USA.
   [Molina, Alejandro] Univ Nacl Colombia, Sch Proc & Energy, Fac Mines, Medellin, Colombia.
   [Haynes, Brian S.] Univ Sydney, Sch Chem & Biomol Engn, Sydney, NSW 2006, Australia.
RP Hecht, ES (reprint author), Sandia Natl Labs, Combust Res Facil, MS 9052,7011 East Ave, Livermore, CA 94550 USA.
EM ehecht@sandia.gov
RI Haynes, Brian/I-2562-2013
OI Haynes, Brian/0000-0002-2024-039X
FU US Department of Energy (DOE) through National Energy Technology
   Laboratory; DOE's National Nuclear Security Administration
   [DE-AC04-94AL85000]
FX This research was sponsored by the US Department of Energy (DOE) through
   the National Energy Technology Laboratory's Power Systems Advanced
   Research Program, managed by Dr. Robert Romanosky. Sandia is a
   multi-program laboratory operated by Sandia Corporation, a Lockheed
   Martin Company, for DOE's National Nuclear Security Administration under
   Contract DE-AC04-94AL85000.
NR 32
TC 54
Z9 58
U1 2
U2 45
PU ELSEVIER SCIENCE INC
PI NEW YORK
PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA
SN 1540-7489
EI 1873-2704
J9 P COMBUST INST
JI Proc. Combust. Inst.
PY 2011
VL 33
BP 1699
EP 1706
DI 10.1016/j.proci.2010.07.087
PN 2
PG 8
WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering,
   Mechanical
SC Thermodynamics; Energy & Fuels; Engineering
GA 698XR
UT WOS:000285629000001
ER

PT J
AU Shaddix, CR
   Molina, A
AF Shaddix, Christopher R.
   Molina, Alejandro
TI Fundamental investigation of NOx formation during oxy-fuel combustion of
   pulverized coal
SO PROCEEDINGS OF THE COMBUSTION INSTITUTE
LA English
DT Article
DE Coal combustion; NOx; Oxy-fuel; CO2 recycle; Reburn
ID O-2/RECYCLED FLUE-GAS; SO2 EMISSIONS; RECYCLED-NOX; CHAR-N; REDUCTION;
   NITROGEN; CO2; DEVOLATILIZATION; TEMPERATURE; IGNITION
AB NOx formation was measured during combustion of pulverized coals and pulverized coal char in N-2 and CO2 environments under isothermal and nearly constant oxygen conditions (i.e. using dilute coal loading). Three different oxygen concentrations (12% O-2, 24% O-2, and 36% O-2) and two representative US coals were investigated, at a gas temperature of 1050 degrees C. To investigate the importance of NO reburn reactions, experiments were also performed with an elevated concentration (550 ppm) of NO in the gases into which the coal was introduced. For low levels of background NO, the fractional fuel-nitrogen conversion to NOx increases dramatically with increasing bath gas oxygen content, for both N-2 and CO2 environments, though the fuel conversion is generally lower in CO2 environments. Char N conversion is lower than volatile N conversion, especially for elevated O-2 concentrations. These results highlight the importance of the volatile flame and char combustion temperatures on NOx formation. For the high background NOx condition, net NOx production is only observed in the 36% O-2 environment. Under these dilute loading conditions, NO reburn is found to be between 20% and 40%, depending on the type of coal, the use of N-2 or CO2 diluent, the bulk O-2 concentration, and whether or not one considers reburn of volatile-NOx. This dataset provides a unique opportunity to understand and differentiate the different sources and sinks of NOx under oxy-fuel combustion conditions. (C) 2010 The Combustion Institute. Published by Elsevier Inc. All rights reserved.
C1 [Shaddix, Christopher R.; Molina, Alejandro] Sandia Natl Labs, Combust Res Facil, Livermore, CA 94550 USA.
RP Shaddix, CR (reprint author), Sandia Natl Labs, Combust Res Facil, MS 9052,7011 East Ave, Livermore, CA 94550 USA.
EM crshadd@sandia.gov
FU US Department of Energy (DOE) through National Energy Technology
   Laboratory; DOE's National Nuclear Security Administration
   [DE-AC04-94AL85000]
FX This research was sponsored by the US Department of Energy (DOE) through
   the National Energy Technology Laboratory's Power Systems Advanced
   Research Program, managed by Dr. Robert Romanosky. Sandia is a
   multi-program laboratory operated by Sandia Corporation, a Lockheed
   Martin Company, for DOE's National Nuclear Security Administration under
   Contract DE-AC04-94AL85000.
NR 28
TC 32
Z9 36
U1 4
U2 35
PU ELSEVIER SCIENCE INC
PI NEW YORK
PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA
SN 1540-7489
J9 P COMBUST INST
JI Proc. Combust. Inst.
PY 2011
VL 33
BP 1723
EP 1730
DI 10.1016/j.proci.2010.07.072
PN 2
PG 8
WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering,
   Mechanical
SC Thermodynamics; Energy & Fuels; Engineering
GA 698XR
UT WOS:000285629000004
ER

PT B
AU Mufson, SL
   Rebel, BJ
AF Mufson, S. L.
   Rebel, B. J.
CA MINOS Collaboration
BE Kostelecky, VA
TI TESTING LORENTZ AND CPT INVARIANCE USING THE MINOS FAR DETECTOR
SO PROCEEDINGS OF THE FIFTH MEETING ON CPT AND LORENTZ SYMMETRY
LA English
DT Proceedings Paper
CT 5th Meeting on CPT and Lorentz Symmetry
CY JUN 28-JUL 02, 2010
CL Indiana Univ, Bloomington, IN
HO Indiana Univ
ID STANDARD MODEL; VIOLATION; NEUTRINO
AB MINOS is a long-baseline neutrino oscillation experiment designed to search for disappearance of muon neutrinos as they travel 734 km between the near and far detectors. Because the neutrino beam is fixed on the Earth, the neutrinos can be used to search for a sidereal dependence on the rate of interactions. If such a dependence were observed, it could indicate violation of Lorentz invariance and CPT conservation as predicted by the Standard-Model Extension. The results of such a search are presented.
C1 [Mufson, S. L.] Indiana Univ, Dept Astron, Bloomington, IN 47405 USA.
   [Rebel, B. J.] Fermilab Natl Accelerator Lab, Neutrino Dept, Batavia, IL 60510 USA.
RP Mufson, SL (reprint author), Indiana Univ, Dept Astron, Bloomington, IN 47405 USA.
EM mufson@astro.indiana.edu; brebel@fnal.gov
FU US DOE; UK STFC; US NSF; State and University of Minnesota; University
   of Athens, Greece; FAPESP; CNPq
FX We gratefully acknowledge the many valuable conversations with Alan
   Kostelecky and Jorge Diaz during the course of this work. This work was
   supported by the US DOE, the UK STFC, the US NSF, the State and
   University of Minnesota, the University of Athens, Greece, and Brazil's
   FAPESP and CNPq. We are grateful to the Minnesota Department of Natural
   Resources, the crew of the Soudan Underground Laboratory, and the staff
   of Fermilab for their contribution to this effort.
NR 20
TC 0
Z9 0
U1 0
U2 0
PU WORLD SCIENTIFIC PUBL CO PTE LTD
PI SINGAPORE
PA PO BOX 128 FARRER RD, SINGAPORE 9128, SINGAPORE
BN 978-981-4327-67-1
PY 2011
BP 30
EP 34
PG 5
WC Physics, Multidisciplinary; Physics, Particles & Fields
SC Physics
GA BG9ZT
UT WOS:000394395200007
ER

PT B
AU Gutierrez, G
AF Gutierrez, Gaston
CA DO Collaboration
BE Kostelecky, VA
TI SEARCHES FOR VIOLATION OF CPT AND LORENTZ INVARIANCE USING TOP QUARKS
SO PROCEEDINGS OF THE FIFTH MEETING ON CPT AND LORENTZ SYMMETRY
LA English
DT Proceedings Paper
CT 5th Meeting on CPT and Lorentz Symmetry
CY JUN 28-JUL 02, 2010
CL Indiana Univ, Bloomington, IN
HO Indiana Univ
AB We discuss searches for violation of CPT and Lorentz invariance in the production and decay of top quarks in the lepton+Fjets channels of p (p) over bar -> t (t) over bar a events collected at the DO experiment of the Fermilab Tevatron collider. Based on an analysis of 1 fb(-1) of data, we present a measurement of the mass difference between top and antitop quarks, which is expected to vanish if CPT is conserved, and we discuss a search for a harmonic dependence of the t (t) over bar production cross section on sidereal time, a result expected from violation of Lorentz invariance in the Standard-Model Extension. These are the first searches for such effects in interactions involving free quarks.
C1 [Gutierrez, Gaston; DO Collaboration] Fermilab Natl Accelerator Lab, Batavia, IL 60510 USA.
RP Gutierrez, G (reprint author), Fermilab Natl Accelerator Lab, Batavia, IL 60510 USA.
NR 8
TC 0
Z9 0
U1 0
U2 0
PU WORLD SCIENTIFIC PUBL CO PTE LTD
PI SINGAPORE
PA PO BOX 128 FARRER RD, SINGAPORE 9128, SINGAPORE
BN 978-981-4327-67-1
PY 2011
BP 123
EP 127
PG 5
WC Physics, Multidisciplinary; Physics, Particles & Fields
SC Physics
GA BG9ZT
UT WOS:000394395200024
ER

PT J
AU Feo, J
   Villa, O
   Tumeo, A
   Secchi, S
AF Feo, John
   Villa, Oreste
   Tumeo, Antonino
   Secchi, Simone
GP ACM
TI Irregular Applications: Architectures & Algorithms
SO PROCEEDINGS OF THE FIRST WORKSHOP ON IRREGULAR APPLICATIONS:
   ARCHITECTURES AND ALGORITHM (IAAA'11)
LA English
DT Proceedings Paper
CT 1st Workshop on Irregular Applications - Architectures and Algorithm
   (IAAA)
CY NOV 13, 2011
CL Seattle, WA
SP Assoc Comp Machinery, ACM SIGARCH, IEEE CS
DE Irregular applications; algorithms; architectures
AB Irregular applications are characterized by irregular data structures, control and communication patterns. Novel irregular high performance applications which deal with large data sets and require have recently appeared. Unfortunately, current high performance systems and software infrastructures executes irregular algorithms poorly. Only coordinated efforts by end user, area specialists and computer scientists that consider both the architecture and the software stack may be able to provide solutions to the challenges of modern irregular applications.
C1 [Feo, John; Villa, Oreste; Tumeo, Antonino; Secchi, Simone] Pacific Northwest Natl Lab, Richland, WA 99354 USA.
RP Feo, J (reprint author), Pacific Northwest Natl Lab, Richland, WA 99354 USA.
EM john.feo@pnnl.gov; oreste.villa@pnnl.gov; antonino.tumeo@pnl.gov;
   simone.secchi@pnnl.gov
NR 2
TC 1
Z9 1
U1 0
U2 0
PU ASSOC COMPUTING MACHINERY
PI NEW YORK
PA 1515 BROADWAY, NEW YORK, NY 10036-9998 USA
BN 978-1-4503-1121-2
PY 2011
BP 1
EP 2
PG 2
WC Computer Science, Theory & Methods; Engineering, Electrical & Electronic
SC Computer Science; Engineering
GA BG9UJ
UT WOS:000393900800001
ER

PT J
AU Azad, A
   Halappanavar, M
   Dobrian, F
   Pothen, A
AF Azad, Ariful
   Halappanavar, Mahantesh
   Dobrian, Florin
   Pothen, Alex
GP ACM
TI Computing Maximum Matching in Parallel on Bipartite Graphs: Worth the
   Effort?
SO PROCEEDINGS OF THE FIRST WORKSHOP ON IRREGULAR APPLICATIONS:
   ARCHITECTURES AND ALGORITHM (IAAA'11)
LA English
DT Proceedings Paper
CT 1st Workshop on Irregular Applications - Architectures and Algorithm
   (IAAA)
CY NOV 13, 2011
CL Seattle, WA
SP Assoc Comp Machinery, ACM SIGARCH, IEEE CS
DE Algorithms
AB We discuss parallel algorithms for computing maximum matchings in bipartite graphs on multithreaded computers, reporting for the first time, good speedups for the maximum cardinality matching problem. Experiments with serial matching algorithms have shown that their performance is sensitive to the order in which vertices are processed. In the execution of a multithreaded parallel algorithm for matching, variability in the order in which different threads process vertices is unavoidable. This sensitivity raises the possibility that different execution orderings might adversely affect the performance of parallel matching algorithms. In this paper, we answer this question by showing that good speedups are attainable by careful design of algorithms tuned to the characteristics of multithreaded architectures and the structure of the input graphs. We discuss preliminary results from parallel implementations of two key algorithms (Hopcroft-Karp and Pothen-Fan) and their variants on three multithreaded platforms (Cray XMT, AMD Opteron and Intel Nehalem) using a carefully chosen test set from real-world applications as well as synthetical graphs.
C1 [Azad, Ariful; Pothen, Alex] Purdue Univ, W Lafayette, IN 47907 USA.
   [Halappanavar, Mahantesh] Pacific Northwest Natl Lab, Richland, WA 99354 USA.
   [Dobrian, Florin] Conviva Inc, Foster City, CA USA.
RP Halappanavar, M (reprint author), Pacific Northwest Natl Lab, Richland, WA 99354 USA.
EM mahantesh.halappanavar@pnnl.gov
FU Center for Adaptive Super Computing Software - MultiThreaded
   Architectures (CASS-MT) at the U.S. Department of Energy's Pacific
   Northwest National Laboratory; U.S. Department of Energy through the
   CSCAPES Institute [DE-FC02-08ER25864]; NSF [CCF-0830645]
FX This work is funded by the Center for Adaptive Super Computing Software
   - MultiThreaded Architectures (CASS-MT) at the U.S. Department of
   Energy's Pacific Northwest National Laboratory. Additional support was
   provided by the U.S. Department of Energy through the CSCAPES Institute,
   DE-FC02-08ER25864, and NSF grant CCF-0830645.
NR 8
TC 1
Z9 1
U1 0
U2 0
PU ASSOC COMPUTING MACHINERY
PI NEW YORK
PA 1515 BROADWAY, NEW YORK, NY 10036-9998 USA
BN 978-1-4503-1121-2
PY 2011
BP 11
EP 14
PG 4
WC Computer Science, Theory & Methods; Engineering, Electrical & Electronic
SC Computer Science; Engineering
GA BG9UJ
UT WOS:000393900800003
ER

PT J
AU Feo, J
   Villa, O
   Tumeo, A
   Secchi, S
AF Feo, John
   Villa, Oreste
   Tumeo, Antonino
   Secchi, Simone
GP ACM
TI Towards Efficient Execution of Irregular Applications: Panel Outline
SO PROCEEDINGS OF THE FIRST WORKSHOP ON IRREGULAR APPLICATIONS:
   ARCHITECTURES AND ALGORITHM (IAAA'11)
LA English
DT Proceedings Paper
CT 1st Workshop on Irregular Applications - Architectures and Algorithm
   (IAAA)
CY NOV 13, 2011
CL Seattle, WA
SP Assoc Comp Machinery, ACM SIGARCH, IEEE CS
DE Irregular applications; algorithms; architectures
AB This panel seeks to discuss the current challenges for the efficient execution of irregular applications and to propose directions for the development of next generation systems.
C1 [Feo, John; Villa, Oreste; Tumeo, Antonino; Secchi, Simone] Pacific Northwest Natl Lab, Richland, WA 99354 USA.
RP Feo, J (reprint author), Pacific Northwest Natl Lab, Richland, WA 99354 USA.
EM john.feo@pnnl.gov; oreste.villa@pnnl.gov; antonino.tumeo@pnl.gov;
   simone.secchi@pnnl.gov
NR 0
TC 0
Z9 0
U1 0
U2 0
PU ASSOC COMPUTING MACHINERY
PI NEW YORK
PA 1515 BROADWAY, NEW YORK, NY 10036-9998 USA
BN 978-1-4503-1121-2
PY 2011
BP 43
EP 44
PG 2
WC Computer Science, Theory & Methods; Engineering, Electrical & Electronic
SC Computer Science; Engineering
GA BG9UJ
UT WOS:000393900800008
ER

PT B
AU Laible, PD
   Mielke, DL
   Hanson, DK
AF Laible, Philip D.
   Mielke, Donna L.
   Hanson, Deborah K.
BE Robinson, AS
TI Membrane Protein Production Using Photosynthetic Bacteria: A Practical
   Guide
SO PRODUCTION OF MEMBRANE PROTEINS: STRATEGIES FOR EXPRESSION AND ISOLATION
LA English
DT Article; Book Chapter
ID CAPSULATUS REACTION CENTERS; HETEROLOGOUS EXPRESSION;
   RHODOBACTER-SPHAEROIDES; ESCHERICHIA-COLI; ELECTRON-TRANSFER;
   OVER-PRODUCTION; L-FORMS; SYSTEM; MUTANT
C1 [Laible, Philip D.; Mielke, Donna L.; Hanson, Deborah K.] Argonne Natl Lab, Biosci Div, Lemnot, IL 60439 USA.
RP Laible, PD (reprint author), Argonne Natl Lab, Biosci Div, 9700 S Cass Ave, Lemnot, IL 60439 USA.
NR 31
TC 2
Z9 2
U1 1
U2 2
PU WILEY-V C H VERLAG GMBH
PI WEINHEIM
PA PAPPELALLEE 3, W-69469 WEINHEIM, GERMANY
BN 978-3-527-63454-5; 978-3-527-32729-4
PY 2011
BP 167
EP 198
D2 10.1002/9783527634521
PG 32
WC Biochemical Research Methods; Biochemistry & Molecular Biology
SC Biochemistry & Molecular Biology
GA BA8DI
UT WOS:000338006900008
ER

PT J
AU Kobayashi, T
   Medina, RM
   Cova, TJ
AF Kobayashi, Tetsuo
   Medina, Richard M.
   Cova, Thomas J.
TI Visualizing Diurnal Population Change in Urban Areas for Emergency
   Management
SO PROFESSIONAL GEOGRAPHER
LA English
DT Article
DE animation; areal interpolation; dynamic population modeling;
   geovisualization
ID NIGHTTIME SATELLITE IMAGERY; INTERPOLATION
AB There is an increasing need for a quick, simple method to represent diurnal population change in metropolitan areas for effective emergency management and risk analysis. Many geographic studies rely on decennial U.S. Census data that assume that urban populations are static in space and time. This has obvious limitations in the context of dynamic geographic problems. The U.S. Department of Transportation publishes population data at the transportation analysis zone level in fifteen-minute increments. This level of spatial and temporal detail allows for improved dynamic population modeling. This article presents a methodology for visualizing and analyzing diurnal population change for metropolitan areas based on this readily available data. Areal interpolation within a geographic information system is used to create twenty-four (one per hour) population surfaces for the larger metropolitan area of Salt Lake County, Utah. The resulting surfaces represent diurnal population change for an average workday and are easily combined to produce an animation that illustrates population dynamics throughout the day. A case study of using the method to visualize population distributions in an emergency management context is provided using two scenarios: a chemical release and a dirty bomb in Salt Lake County. This methodology can be used to address a wide variety of problems in emergency management.
C1 [Kobayashi, Tetsuo] Univ Utah, Dept Geog, Salt Lake City, UT 84112 USA.
   [Medina, Richard M.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA.
   [Cova, Thomas J.] Univ Utah, Ctr Nat & Technol Hazards, Salt Lake City, UT 84112 USA.
RP Kobayashi, T (reprint author), Univ Utah, Dept Geog, Salt Lake City, UT 84112 USA.
EM tetsuo.kobayashi@geog.utah.edu; medinarm@ornl.gov; cova@geog.utah.edu
NR 43
TC 13
Z9 13
U1 3
U2 12
PU ROUTLEDGE JOURNALS, TAYLOR & FRANCIS LTD
PI ABINGDON
PA 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXFORDSHIRE, ENGLAND
SN 0033-0124
EI 1467-9272
J9 PROF GEOGR
JI Prof. Geogr.
PY 2011
VL 63
IS 1
BP 113
EP 130
DI 10.1080/00330124.2010.533565
PG 18
WC Geography
SC Geography
GA 742RF
UT WOS:000288961500007
PM 21491706
ER

PT J
AU Gao, X
   Northrup, S
   Groth, CPT
AF Gao, X.
   Northrup, S.
   Groth, C. P. T.
TI Parallel solution-adaptive method for two-dimensional non-premixed
   combusting flows
SO PROGRESS IN COMPUTATIONAL FLUID DYNAMICS
LA English
DT Article
DE parallel solution-adaptive algorithm; AMR; adaptive mesh refinement;
   laminar combustion; turbulent combustion; non-premixed flames; diffusion
   flames
ID CHEMICALLY REACTING FLOWS; IMPLICIT MULTIGRID METHOD;
   NUMERICAL-SIMULATION; MESH REFINEMENT; FLAMES; CHEMISTRY; EQUATIONS;
   DYNAMICS; SOLVERS; MODEL
AB A parallel Adaptive Mesh Refinement (AMR) algorithm is proposed and applied to the predictions of both laminar and turbulent steady non-premixed compressible combusting flows. The parallel solution-adaptive algorithm solves the system of partial-differential equations governing two-dimensional axisymmetric laminar and turbulent compressible flows for reactive thermally perfect gaseous mixtures using a fully coupled finite-volume formulation on body-fitted multi-block quadrilateral mesh. Numerical results for co-flow laminar and turbulent diffusion flames are described and compared to available experimental data. The numerical results demonstrate the validity and potential of the parallel AMR approach for predicting both fine-scale features of laminar and complex turbulent non-premixed flames.
C1 [Gao, X.] Univ Calif Berkeley, Lawrence Berkeley Lab, Berkeley, CA 94720 USA.
   [Northrup, S.; Groth, C. P. T.] Univ Toronto, Inst Aerosp Studies, Toronto, ON M3H 5T6, Canada.
RP Gao, X (reprint author), Univ Calif Berkeley, Lawrence Berkeley Lab, MS 50A-1148,1 Cyclotron Rd, Berkeley, CA 94720 USA.
EM XinfengGao@lbl.gov; northrup@utias.utoronto.ca; groth@utias.utoronto.ca
FU University of Toronto; Canada Foundation for Innovation (CFI); Province
   of Ontario, Canada
FX The first author is very grateful to Professor Clinton P.T. Groth and
   University of Toronto for the financial support provided throughout this
   research. Computational resources for performing all of the calculations
   reported herein were provided by the SciNet High Performance Computing
   Consortium at the University of Toronto and Compute/Calcul Canada
   through funding from the Canada Foundation for Innovation (CFI) and the
   Province of Ontario, Canada.
NR 53
TC 11
Z9 11
U1 0
U2 1
PU INDERSCIENCE ENTERPRISES LTD
PI GENEVA
PA WORLD TRADE CENTER BLDG, 29 ROUTE DE PRE-BOIS, CASE POSTALE 896, CH-1215
   GENEVA, SWITZERLAND
SN 1468-4349
J9 PROG COMPUT FLUID DY
JI Prog. Comput. Fluid Dyn.
PY 2011
VL 11
IS 2
BP 76
EP 95
DI 10.1504/PCFD.2011.038834
PG 20
WC Thermodynamics; Mechanics
SC Thermodynamics; Mechanics
GA 731QL
UT WOS:000288124200002
ER

PT J
AU Shchegolkov, DY
   Heath, CE
   Simakov, EI
AF Shchegolkov, D. Y.
   Heath, C. E.
   Simakov, E. I.
TI LOW LOSS METAL DIPLEXER AND COMBINER BASED ON A PHOTONIC BAND GAP
   CHANNEL-DROP FILTER AT 109 GHz
SO PROGRESS IN ELECTROMAGNETICS RESEARCH-PIER
LA English
DT Article
ID W-BAND; CRYSTAL
AB In this paper, we present the design, fabrication and measurements for a W-band metal Photonic Band Gap (PBG) Channel-Drop Filter (CDF) diplexer, which can also be employed as a combiner to combine signals of different frequencies into a single waveguide. A PBG CDF is a device that allows channeling of a selected frequency from a continuous spectrum into a separate waveguide through resonant defects in a PBG structure. A PBG CDF transmits straight through all the frequencies except for the resonant frequency, and thus it represents a diplexer. Reversing the wave flow directions causes it to combine signals of different frequencies from two different waveguides into a single channel, representing a combiner. The device is compact and configurable and can be employed for mm-wave spectrometry with applications in communications, radio astronomy, and radar receivers for remote sensing and nonproliferation. High ohmic losses in metals constitute the main challenge in realization of a metal CDF at W-band. To mitigate the problem of ohmic losses, the filter was designed to operate at coupled dipole resonant modes instead of coupled fundamental monopole modes. The experimental samples were fabricated in two different ways: by conventional machining and by electroforming. The comparative results of the samples' testing are presented in the paper. Frequency selectivity of 30 dB with a 0.3 GHz linewidth at 108.5 GHz was demonstrated. In addition, we suggest an experimental method to check the frequencies of separate resonant cavities of fabricated samples which do not properly operate and a possible way to adjust the geometry of the cavities for the frequencies to meet the required specifications.
C1 [Shchegolkov, D. Y.; Heath, C. E.; Simakov, E. I.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA.
RP Shchegolkov, DY (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA.
EM d_shcheg@lanl.gov
OI Shchegolkov, Dmitry/0000-0002-0721-3397; Simakov,
   Evgenya/0000-0002-7483-1152
FU U.S. Department of Energy through the LANL LDRD
FX The authors gratefully acknowledge the support of the U.S. Department of
   Energy through the LANL LDRD Program. We thank Randall Edwards and Felix
   Martinez for technical support of the experiment. We also thank Dr.
   Lawrence Earley for general supervision of the project
NR 24
TC 4
Z9 4
U1 2
U2 9
PU E M W PUBLISHING
PI CAMBRIDGE
PA PO BOX 425517, KENDALL SQUARE, CAMBRIDGE, MA 02142 USA
SN 1559-8985
J9 PROG ELECTROMAGN RES
JI Prog. Electromagn. Res.
PY 2011
VL 111
BP 197
EP 212
DI 10.2528/PIER10110808
PG 16
WC Engineering, Electrical & Electronic; Physics, Applied;
   Telecommunications
SC Engineering; Physics; Telecommunications
GA 707ZY
UT WOS:000286331300011
ER

PT J
AU Zhong, ZP
   Gohar, Y
AF Zhong, Zhaopeng
   Gohar, Yousry
TI Shielding design and analyses of KIPT neutron source facility
SO PROGRESS IN NUCLEAR ENERGY
LA English
DT Article
DE ADS; Shielding; MCNPX; Neutron source
ID DRIVEN SUBCRITICAL FACILITY
AB Argonne National Laboratory (ANL) of USA and Kharkov Institute of Physics and Technology (KIPT) of Ukraine have been collaborating on the conceptual design development of a neutron source facility. An electron accelerator drives a sub-critical facility (ADS) is used for generating the neutron source. The facility will be utilized for performing basic and applied nuclear researches, producing medical isotopes, and training young nuclear specialists. Monte Carlo code MCNPX has been utilized as the major design tool for the design, due to its capability to transport electrons, photons, and neutrons at high energies. However the ADS shielding calculations with MCNPX need enormous computational resources and the small neutron yield per electron makes sampling difficulty for the Monte Carlo calculations. The high energy electrons (E > 100 MeV) generate very high energy neutrons and these neutrons dominant the total radiation dose outside the shield. The radiation dose caused by high energy neutrons is similar to 3-4 orders of magnitude higher than that of the photons. However, the high energy neutron fraction within the total generated neutrons is very small, which increases the sampling difficulty and the required computational time. To solve these difficulties, the user subroutines of MCNPX are utilized to generate a neutron source file, which record the generated neutrons from the photonuclear reactions caused by electrons. This neutron source file is utilized many times in the following MCNPX calculations for weight windows (importance function) generation and radiation dose calculations. In addition, the neutron source file can be sampled multiple times to improve the statistics of the calculated results. In this way the expensive electron transport calculations can be performed once with good statistics for the different ADS shielding problems. This paper presents the method of generating and utilizing the neutron source file by MCNPX for the ADS shielding calculation and similar accelerator facilities, and the accurate radiation dose analyses outside the shield using modest computational resources. Published by Elsevier Ltd.
C1 [Zhong, Zhaopeng; Gohar, Yousry] Argonne Natl Lab, Nucl Engn Div, Argonne, IL 60439 USA.
RP Zhong, ZP (reprint author), Argonne Natl Lab, Nucl Engn Div, Bldg 208,9700 S Cass Ave, Argonne, IL 60439 USA.
EM zzhong@anl.gov
FU U.S. Department of Energy, Office of Global Nuclear Material Threat
   Reduction [NA213]; National Nuclear Security Administration of US
   Department of Energy
FX This project is supported by the U.S. Department of Energy, Office of
   Global Nuclear Material Threat Reduction (NA213), National Nuclear
   Security Administration of US Department of Energy.
NR 11
TC 2
Z9 2
U1 0
U2 0
PU PERGAMON-ELSEVIER SCIENCE LTD
PI OXFORD
PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND
SN 0149-1970
J9 PROG NUCL ENERG
JI Prog. Nucl. Energy
PD JAN
PY 2011
VL 53
IS 1
BP 92
EP 99
DI 10.1016/j.pnucene.2010.08.002
PG 8
WC Nuclear Science & Technology
SC Nuclear Science & Technology
GA 693NY
UT WOS:000285232000014
ER

PT J
AU Beane, SR
   Detmold, W
   Orginos, K
   Savage, MJ
AF Beane, S. R.
   Detmold, W.
   Orginos, K.
   Savage, M. J.
TI Nuclear physics from lattice QCD
SO PROGRESS IN PARTICLE AND NUCLEAR PHYSICS
LA English
DT Review
DE Nuclear physics; Lattice QCD; Nuclear reactions; QCD
ID QUANTUM-FIELD THEORIES; HYBRID MONTE-CARLO; PION-SCATTERING LENGTH;
   NUMERICAL-SIMULATION; PERTURBATION-THEORY; VOLUME DEPENDENCE;
   ENERGY-SPECTRUM; CONTINUUM-LIMIT; CHIRAL FERMIONS; GAUGE-THEORIES
AB We review recent progress toward establishing lattice Quantum Chromodynamics as a predictive calculational framework for nuclear physics. A survey of the current techniques that are used to extract low-energy hadronic scattering amplitudes and interactions is followed by a review of recent two-body and few-body calculations by the NPLQCD collaboration and others. An outline of the nuclear physics that is expected to be accomplished with Lattice QCD in the next decade, along with estimates of the required computational resources, is presented. (C) 2010 Elsevier B.V. All rights reserved.
C1 [Beane, S. R.] Univ New Hampshire, Dept Phys, Durham, NH 03824 USA.
   [Detmold, W.; Orginos, K.] Coll William & Mary, Dept Phys, Williamsburg, VA 23187 USA.
   [Detmold, W.; Orginos, K.] Jefferson Lab, Newport News, VA 23606 USA.
   [Savage, M. J.] Univ Washington, Dept Phys, Seattle, WA 98195 USA.
RP Beane, SR (reprint author), Univ New Hampshire, Dept Phys, Durham, NH 03824 USA.
EM silas@physics.unh.edu
OI Detmold, William/0000-0002-0400-8363
FU National Science Foundation [PHY-0645570, CCF-0728915]; US Department of
   Energy [DE-AC05-06OR23177, DE-FG02-04ER41302, DE-FG03-97ER4014,
   DE-SC0001784, DE-FG02-07ER41527]; Jeffress Memorial Trust [J-813]
FX The work of Silas Beane was supported in part by the National Science
   Foundation CAREER grant No. PHY-0645570. The work of William Detmold was
   supported in part by the US Department of Energy grants
   DE-AC05-06OR23177 (JSA), DE-FG02-04ER41302, Outstanding Junior
   Investigator (OJI) grant DE-SC0001784, and by the Jeffress Memorial
   Trust. The work of Kostas Orginos was supported in part by the US
   Department of Energy grants DE-AC05-06OR23177 (JSA), DE-FG02-04ER41302,
   Outstanding Junior Investigator (OJI) grant DE-FG02-07ER41527, by the
   NSF grant CCF-0728915, and by the Jeffress Memorial Trust grant J-813.
   The work of Martin Savage was supported in part by the US Department of
   Energy under grant DE-FG03-97ER4014.
NR 150
TC 61
Z9 61
U1 0
U2 2
PU ELSEVIER SCIENCE BV
PI AMSTERDAM
PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
SN 0146-6410
J9 PROG PART NUCL PHYS
JI Prog. Part. Nucl. Phys.
PD JAN
PY 2011
VL 66
IS 1
BP 1
EP 40
DI 10.1016/j.ppnp.2010.08.002
PG 40
WC Physics, Nuclear; Physics, Particles & Fields
SC Physics
GA 705SH
UT WOS:000286157700001
ER

PT J
AU Salvatores, M
   Palmiotti, G
AF Salvatores, M.
   Palmiotti, G.
TI Radioactive waste partitioning and transmutation within advanced fuel
   cycles: Achievements and challenges
SO PROGRESS IN PARTICLE AND NUCLEAR PHYSICS
LA English
DT Review
DE Nuclear reactor; Partitioning; Transmutation; Advanced fuel cycle;
   High-level waste
AB If nuclear power becomes a sustainable source of energy, a safe, robust, and acceptable solution must be pursued for existing and projected inventories of high-activity, long-lived radioactive waste. Remarkable progress in the field of geological disposal has been made in the last two decades. Some countries have reached important milestones, and geological disposal (of spent fuel) is expected to start in 2020 in Finland and in 2022 in Sweden. In fact, the licensing of the geological repositories in both countries is now entering into its final phase. In France, disposal of intermediate-level waste (ILW) and vitrified high-level waste (HLW) is expected to start around 2025, according to the roadmap defined by an Act of Parliament in 2006. In this context, transmutation of part of the waste through use of advanced fuel cycles, probably feasible in the coming decades, can reduce the burden on the geological repository. This article presents the physical principle of transmutation and reviews several strategies of partitioning and transmutation (P&T). Many recent studies have demonstrated that the impact of P&T on geological disposal concepts is not overwhelmingly high. However, by reducing waste heat production, a more efficient utilization of repository space is likely. Moreover, even if radionuclide release from the waste to the environment and related calculated doses to the population are only partially reduced by P&T, it is important to point out that a clear reduction of the actinide inventory in the HLW definitely reduces risks arising from less probable evolutions of a repository (i.e., an increase of actinide mobility in certain geochemical situations and radiological impact by human intrusion). (C) 2010 Elsevier B.V. All rights reserved.
C1 [Salvatores, M.] CEA Cadarache, DEN Dir, F-13115 St Paul Les Durance, France.
   [Salvatores, M.; Palmiotti, G.] Idaho Natl Lab, Idaho Falls, ID 83415 USA.
RP Salvatores, M (reprint author), CEA Cadarache, DEN Dir, F-13115 St Paul Les Durance, France.
EM Massimo.salvatores@cea.fr
RI Johnson, Marilyn/E-7209-2011
NR 43
TC 109
Z9 109
U1 16
U2 67
PU ELSEVIER SCIENCE BV
PI AMSTERDAM
PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
SN 0146-6410
EI 1873-2224
J9 PROG PART NUCL PHYS
JI Prog. Part. Nucl. Phys.
PD JAN
PY 2011
VL 66
IS 1
BP 144
EP 166
DI 10.1016/j.ppnp.2010.10.001
PG 23
WC Physics, Nuclear; Physics, Particles & Fields
SC Physics
GA 705SH
UT WOS:000286157700004
ER

PT J
AU Green, MA
   Emery, K
   Hishikawa, Y
   Warta, W
AF Green, Martin A.
   Emery, Keith
   Hishikawa, Yoshihiro
   Warta, Wilhelm
TI Solar cell efficiency tables (version 37)
SO PROGRESS IN PHOTOVOLTAICS
LA English
DT Article
DE solar cell efficiency; photovoltaic efficiency; energy conversion
   efficiency
ID LARGE-AREA; MULTICRYSTALLINE; CONCENTRATOR
AB Consolidated tables showing an extensive listing of the highest independently confirmed efficiencies for solar cells and modules are presented. Guidelines for inclusion of results into these tables are outlined and new entries since June 2010 are reviewed. Copyright (C) 2010 John Wiley & Sons, Ltd.
C1 [Green, Martin A.] Univ New S Wales, ARC Photovolta Ctr Excellence, Sydney, NSW 2052, Australia.
   [Emery, Keith] Natl Renewable Energy Lab, Golden, CO 80401 USA.
   [Hishikawa, Yoshihiro] Natl Inst Adv Ind Sci & Technol, RCPV, Tsukuba, Ibaraki 3058568, Japan.
   [Warta, Wilhelm] Fraunhofer Inst Solar Energy Syst, Dept Solar Cells Mat & Technol, D-79110 Freiburg, Germany.
RP Green, MA (reprint author), Univ New S Wales, ARC Photovolta Ctr Excellence, Sydney, NSW 2052, Australia.
EM m.green@unsw.edu.au
NR 45
TC 455
Z9 468
U1 9
U2 115
PU JOHN WILEY & SONS LTD
PI CHICHESTER
PA THE ATRIUM, SOUTHERN GATE, CHICHESTER PO19 8SQ, W SUSSEX, ENGLAND
SN 1062-7995
J9 PROG PHOTOVOLTAICS
JI Prog. Photovoltaics
PD JAN
PY 2011
VL 19
IS 1
BP 84
EP 92
DI 10.1002/pip.1088
PG 9
WC Energy & Fuels; Materials Science, Multidisciplinary; Physics, Applied
SC Energy & Fuels; Materials Science; Physics
GA 708NN
UT WOS:000286368600009
ER

PT J
AU Vitev, I
AF Vitev, Ivan
TI A Brief Overview of Fixed-Order Perturbative QCD Calculations of Jet
   Production in Heavy-Ion Collisions
SO PROGRESS OF THEORETICAL PHYSICS SUPPLEMENT
LA English
DT Article
ID INCLUSIVE CROSS-SECTION; RADIATIVE ENERGY-LOSS; HADRON-COLLISIONS;
   ALPHA-S(3); QUARKS; AU
AB We review recent developments in the QCD description of jet production and modification in reactions with heavy nuclei at relativistic energies. Our goal is to formulate a perturbative expansion in the presence of nuclear matter that allows to systematically improve the accuracy of the theoretical predictions. As an example, we present calculations of inclusive jet cross sections at RHIC, Z(0)/gamma*-tagged jet cross sections at the LHC, and jet shapes that include both next-to-leading order perturbative effects and the effects of the nuclear medium.
C1 Los Alamos Natl Lab, Div Theoret, Grp T2, Los Alamos, NM 87545 USA.
RP Vitev, I (reprint author), Los Alamos Natl Lab, Div Theoret, Grp T2, Mail Stop B283, Los Alamos, NM 87545 USA.
FU US Department of Energy, Office of Science [DE-AC52-06NA25396]; LANL
FX I would like to thank YITP for their hospitality and support in the
   preparation of this brief overview article and my collaborators R. B.
   Neufeld and B. W. Zhang for helpful discussion. This research is also
   supported by the US Department of Energy, Office of Science, under
   Contract No. DE-AC52-06NA25396 and by the LDRD program at LANL.
NR 31
TC 1
Z9 1
U1 1
U2 3
PU PROGRESS THEORETICAL PHYSICS PUBLICATION OFFICE
PI KYOTO
PA C/O KYOTO UNIV, YUKAWA HALL, KYOTO, 606-8502, JAPAN
SN 0375-9687
J9 PROG THEOR PHYS SUPP
JI Prog. Theor. Phys. Suppl.
PY 2011
IS 187
BP 68
EP 77
PG 10
GA 759LB
UT WOS:000290243700006
ER

PT B
AU Cantor, CR
AF Cantor, Charles R.
BE Zhou, G
   Huang, C
   Li, ZP
   Takeyama, H
   Lu, Z
TI NONINVASIVE PERSONALIZED GENOMICS
SO PROGRESS ON POST-GENOME TECHNOLOGIES AND MODERN NATURAL PRODUCTS, 2011
LA English
DT Proceedings Paper
CT 7th International Forum on Post-Genome Technologies and
   China-Japan-Korea Summit on Natural Products
CY OCT 28-29, 2011
CL Chongqing, PEOPLES R CHINA
SP Minist Sci & Technol PRC, Chongqing Municipal Govt PRC, SW Univ PRC, Hebei Univ PRC, Nanjing Univ PRC, SW Univ, Educ Minist Key Lab Real Time Anal, SE Univ PRC, Hitachi Ltd, Central Res Lab, Hudong Res Mstitate Med & Biotechn
C1 [Cantor, Charles R.] SEQUENOM Inc, San Diego, CA 92121 USA.
   [Cantor, Charles R.] SelectX Pharmaceut, Boston, MA USA.
   [Cantor, Charles R.] Boston Univ, Ctr Adv Biotechnol, Boston, MA 02215 USA.
   [Cantor, Charles R.] Columbia Univ, New York, NY 10027 USA.
   [Cantor, Charles R.] Univ Calif Berkeley, Berkeley, CA 94720 USA.
   [Cantor, Charles R.] Lawrence Berkeley Lab, Dept Energy, Ctr Human Genome, Berkeley, CA USA.
   [Cantor, Charles R.] Natl Acad Sci, Washington, DC 20418 USA.
RP Cantor, CR (reprint author), SEQUENOM Inc, San Diego, CA 92121 USA.
NR 0
TC 0
Z9 0
U1 0
U2 0
PU SOUTHEAST UNIV PRESS
PI NANJING
PA 2 SIPAILOU, NANJING 210096, PEOPLES R CHINA
BN 978-7-5641-3038-1
PY 2011
BP 1
EP 1
PG 1
WC Biotechnology & Applied Microbiology
SC Biotechnology & Applied Microbiology
GA BG9IF
UT WOS:000393260200001
ER

PT S
AU Fischer, NO
   Tarasow, TM
AF Fischer, Nicholas O.
   Tarasow, Theodore M.
BE Wu, CJ
TI Identification and Optimization of DNA Aptamer Binding Regions Using DNA
   Microarrays
SO PROTEIN MICROARRAY FOR DISEASE ANALYSIS: METHODS AND PROTOCOLS
SE Methods in Molecular Biology
LA English
DT Article; Book Chapter
DE Aptamers; DNA arrays; Aptamer arrays; Aptamer characterization; Aptamer
   optimization
ID EMERGING CLASS; LIGANDS; MOLECULES; SELECTION
AB DNA aptamers are versatile recognition elements for pharmaceutical, diagnostic, and life science applications. Identification and optimization of the minimal functional sequence after aptamer selection is a bottleneck for developing aptamer applications. DNA microarray technology proved a facile means for screening thousands of aptamer sequence perm rations to identify functional aptamer domains. This chapter describes the detailed methodology for designing aptamer arrays to identity minimal aptamer binding domains as well as elucidating the relationship between aptamer structure and function, using immunoglobulin E as a model protein.
C1 [Fischer, Nicholas O.] Lawrence Livermore Natl Lab, Phys & Life Sci Directorate, Livermore, CA USA.
   [Tarasow, Theodore M.] Tethys Biosci Inc, Emeryville, CA USA.
RP Fischer, NO (reprint author), Lawrence Livermore Natl Lab, Phys & Life Sci Directorate, Livermore, CA USA.
NR 13
TC 2
Z9 2
U1 1
U2 9
PU HUMANA PRESS INC
PI TOTOWA
PA 999 RIVERVIEW DR, STE 208, TOTOWA, NJ 07512-1165 USA
SN 1064-3745
BN 978-1-61779-042-3
J9 METHODS MOL BIOL
JI Methods Mol. Biol.
PY 2011
VL 723
BP 57
EP 66
DI 10.1007/978-1-61779-043-0_5
D2 10.1007/978-1-61779-043-0
PG 10
WC Biochemical Research Methods; Biochemistry & Molecular Biology; Genetics
   & Heredity
SC Biochemistry & Molecular Biology; Genetics & Heredity
GA BUD42
UT WOS:000288923400005
PM 21370059
ER

PT S
AU Yu, C
   Wan, KH
   Hammonds, AS
   Stapleton, M
   Carlson, JW
   Celniker, SE
AF Yu, Charles
   Wan, Kenneth H.
   Hammonds, Ann S.
   Stapleton, Mark
   Carlson, Joseph W.
   Celniker, Susan E.
BE Wu, CJ
TI Development of Expression-Ready Constructs for Generation of Proteomic
   Libraries
SO PROTEIN MICROARRAY FOR DISEASE ANALYSIS: METHODS AND PROTOCOLS
SE Methods in Molecular Biology
LA English
DT Article; Book Chapter
DE cDNAs; Open reading frames; Expression-ready clone collection;
   Expression clone collection; Tissue culture; Proteomics
ID GENE COLLECTION; RESOURCE; CLONES
AB We describe a method for high-throughput production of protein expression-ready clones. Open-reading frames (ORFs) are amplified by PCR from sequence-verified cDNA clones and subcloned into an appropriate loxP-containing donor vector. Each ORE is represented by two types of clones, one containing the native stop codon for expression of the native protein or amino-terminal fusion constructs and the other made without the stop codon to allow for carboxy-terminal fusion constructs. The expression-ready clone is sequenced to verify that no PCR errors have been introduced. We have made over 11,000 clones ranging in size from 78-6,699 bp with a median of 1,056 bp. This is the largest set of frilly sequence-verified "movable OREs" of any model organism genome project. The donor clone facilitates rapid and simple transfer of the ORE into any expression vector of choice. Vectors are available for expressing these ORFs in bacteria, cell lines, or transgenic animals. The flexibility of this ORE clone collection makes possible a variety of proteomic applications, including protein interaction mapping, high-throughput cell-based expression screens, and functional studies. We have transferred 5,800 ORFs to a vector that allows production of a FLAG-HA tagged protein in Drosophila tissue culture cells with a metallothionein-inducible promoter. These clones are being used to produce a protein complex map of Drosophila from Schneider cells.
C1 [Yu, Charles; Wan, Kenneth H.; Hammonds, Ann S.; Carlson, Joseph W.; Celniker, Susan E.] Univ Calif Berkeley, Lawrence Berkeley Lab, Dept Genome Dynam, Berkeley, CA 94720 USA.
   [Stapleton, Mark] NuGEN Technol Inc, San Carlos, CA USA.
RP Yu, C (reprint author), Univ Calif Berkeley, Lawrence Berkeley Lab, Dept Genome Dynam, Berkeley, CA 94720 USA.
FU NHGRI NIH HHS [P41HG3487]
NR 12
TC 15
Z9 15
U1 0
U2 0
PU HUMANA PRESS INC
PI TOTOWA
PA 999 RIVERVIEW DR, STE 208, TOTOWA, NJ 07512-1165 USA
SN 1064-3745
BN 978-1-61779-042-3
J9 METHODS MOL BIOL
JI Methods Mol. Biol.
PY 2011
VL 723
BP 257
EP 272
DI 10.1007/978-1-61779-043-0_17
D2 10.1007/978-1-61779-043-0
PG 16
WC Biochemical Research Methods; Biochemistry & Molecular Biology; Genetics
   & Heredity
SC Biochemistry & Molecular Biology; Genetics & Heredity
GA BUD42
UT WOS:000288923400017
PM 21370071
ER

PT J
AU Chen, Z
   Guo, LA
   Sprang, SR
   Sternweis, PC
AF Chen, Zhe
   Guo, Liang
   Sprang, Stephen R.
   Sternweis, Paul C.
TI Modulation of a GEF switch: Autoinhibition of the intrinsic guanine
   nucleotide exchange activity of p115-RhoGEF
SO PROTEIN SCIENCE
LA English
DT Article
DE GTP-binding protein alpha subunits; G12; G13; Rho GTPase; guanine
   nucleotide exchange factors; RGS proteins; DH; PH
ID LEUKEMIA-ASSOCIATED RHOGEF; SMALL-ANGLE SCATTERING; P115 RHOGEF;
   PDZ-RHOGEF; RHOA; PROTEIN; PDZRHOGEF; COMPLEX; GTPASES; DOMAIN
AB p115-RhoGEF (p115) belongs to the family of RGS-containing guanine nucleotide exchange factors for Rho GTPases (RGS-RhoGEFs) that are activated by G12 class heterotrimeric G protein alpha subunits. All RGS-RhoGEFs possess tandemly linked Dbl-homology (DH) and plekstrin-homology (PH) domains, which bind and catalyze the exchange of GDP for GTP on RhoA. We have identified that the linker region connecting the N-terminal RGS-homology (RH) domain and the DH domain inhibits the intrinsic guanine nucleotide exchange (GEF) activity of p115, and determined the crystal structures of the DH/PH domains in the presence or absence of the inhibitory linker region. An N-terminal extension of the canonical DH domain (the GEF switch), which is critical to GEF activity, is well folded in the crystal structure of DH/PH alone, but becomes disordered in the presence of the linker region. The linker region is completely disordered in the crystal structure and partially disordered in the molecular envelope calculated from measurements of small angle x-ray scattering (SAXS). It is possible that G alpha subunits activate p115 in part by relieving autoinhibition imposed by the linker region.
C1 [Chen, Zhe; Sternweis, Paul C.] Univ Texas SW Med Ctr Dallas, Dept Pharmacol, Dallas, TX 75390 USA.
   [Guo, Liang] Argonne Natl Lab, Adv Photon Source, BioCAT, Argonne, IL 60439 USA.
   [Sprang, Stephen R.] Univ Montana, Div Biol Sci, Ctr Biomol Struct & Dynam, Missoula, MT 59812 USA.
RP Chen, Z (reprint author), Univ Texas SW Med Ctr Dallas, Dept Pharmacol, 6001 Forest Pk Rd, Dallas, TX 75390 USA.
EM Zhe.Chen@utsouthwestern.edu; Paul.Sternweis@utsouthwestern.edu
RI ID, BioCAT/D-2459-2012
FU National Institute of Health [GM31954, DK46371]; Welch foundation
   [I-1262]; Alfred and Mabel Gilman Chair in Molecular Pharmacology; U.S.
   Department of Energy, Office of Biological and Environmental Research
   [DE-AC02-06CH11357]; U.S. Department of Energy, Basic Energy Sciences,
   Office of Science [W-31-109-ENG-38]; National Institutes of Health
   [RR-08630]
FX Grant sponsor: National Institute of Health Grants; Grant numbers:
   GM31954 and DK46371; Grant sponsor: Welch foundation Grant; Grant
   number: I-1262; Grant sponsor: Alfred and Mabel Gilman Chair in
   Molecular Pharmacology.; The authors thank Jana Hadas and Stephen
   Gutowski for superb technical assistance, and Diana Tomchick, Chad
   Brautigam and the staff of APS for assistance with data collection.
   Results shown in this report are derived from work performed at Argonne
   National Laboratory, Structural Biology Center at the Advanced Photon
   Source. Argonne is operated by UChicago Argonne, LLC, for the U.S.
   Department of Energy, Office of Biological and Environmental Research
   under contract DE-AC02-06CH11357. Use of the Advanced Photon Source is
   also supported by the U.S. Department of Energy, Basic Energy Sciences,
   Office of Science, under Contract W-31-109-ENG-38. BioCAT is a National
   Institutes of Health-supported Research Center (RR-08630).
NR 40
TC 18
Z9 18
U1 0
U2 2
PU WILEY-BLACKWELL
PI MALDEN
PA COMMERCE PLACE, 350 MAIN ST, MALDEN 02148, MA USA
SN 0961-8368
J9 PROTEIN SCI
JI Protein Sci.
PD JAN
PY 2011
VL 20
IS 1
BP 107
EP 117
DI 10.1002/pro.542
PG 11
WC Biochemistry & Molecular Biology
SC Biochemistry & Molecular Biology
GA 702GO
UT WOS:000285882800012
PM 21064165
ER

PT J
AU Kryshtafovych, A
   Moult, J
   Bartual, SG
   Bazan, JF
   Berman, H
   Casteel, DE
   Christodoulou, E
   Everett, JK
   Hausmann, J
   Heidebrecht, T
   Hills, T
   Hui, R
   Hunt, JF
   Seetharaman, J
   Joachimiak, A
   Kennedy, MA
   Kim, C
   Lingel, A
   Michalska, K
   Montelione, GT
   Otero, JM
   Perrakis, A
   Pizarro, JC
   van Raaij, MJ
   Ramelot, TA
   Rousseau, F
   Tong, L
   Wernimont, AK
   Young, J
   Schwede, T
AF Kryshtafovych, Andriy
   Moult, John
   Bartual, Sergio G.
   Bazan, J. Fernando
   Berman, Helen
   Casteel, Darren E.
   Christodoulou, Evangelos
   Everett, John K.
   Hausmann, Jens
   Heidebrecht, Tatjana
   Hills, Tanya
   Hui, Raymond
   Hunt, John F.
   Seetharaman, Jayaraman
   Joachimiak, Andrzej
   Kennedy, Michael A.
   Kim, Choel
   Lingel, Andreas
   Michalska, Karolina
   Montelione, Gaetano T.
   Otero, Jose M.
   Perrakis, Anastassis
   Pizarro, Juan C.
   van Raaij, Mark J.
   Ramelot, Theresa A.
   Rousseau, Francois
   Tong, Liang
   Wernimont, Amy K.
   Young, Jasmine
   Schwede, Torsten
TI Target highlights in CASP9: Experimental target structures for the
   critical assessment of techniques for protein structure prediction
SO PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS
LA English
DT Article
DE CASP; protein structure; X-ray crystal-lography; NMR; structure
   prediction
ID LONG TAIL-FIBER; KINASE-I-BETA; COILED-COIL; LYSOPHOSPHATIDIC ACID;
   LYSOPHOSPHOLIPASE-D; CRYSTAL-STRUCTURE; BINDING DOMAIN; BASE J;
   BACTERIOPHAGE-T4; AUTOTAXIN
AB One goal of the CASP community wide experiment on the critical assessment of techniques for protein structure prediction is to identify the current state of the art in protein structure prediction and modeling. A fundamental principle of CASP is blind prediction on a set of relevant protein targets, that is, the participating computational methods are tested on a common set of experimental target proteins, for which the experimental structures are not known at the time of modeling. Therefore, the CASP experiment would not have been possible without broad support of the experimental protein structural biology community. In this article, several experimental groups discuss the structures of the proteins which they provided as prediction targets for CASP9, highlighting structural and functional peculiarities of these structures: the long tail fiber protein gp37 from bacteriophage T4, the cyclic GMP-dependent protein kinase I beta dimerization/docking domain, the ectodomain of the JTB (jumping translocation breakpoint) transmembrane receptor, Autotaxin in complex with an inhibitor, the DNA-binding J-binding protein 1 domain essential for biosynthesis and maintenance of DNA base-J (beta-D-glucosyl-hydroxymethyluracil) in Trypanosoma and Leishmania, an so far uncharacterized 73 residue domain from Ruminococcus gnavus with a fold typical for PDZ-like domains, a domain from the phycobilisome core-membrane linker phycobiliprotein ApcE from Synechocystis, the heat shock protein 90 activators PFC0360w and PFC0270w from Plasmodium falciparum, and 2-oxo-3-deoxygalactonate kinase from Klebsiella pneumoniae. Proteins 2011; 79(Suppl 10):6-20. (C) 2011 Wiley-Liss, Inc.
C1 [Schwede, Torsten] Univ Basel, Biozentrum, SIB Swiss Inst Bioinformat, CH-4056 Basel, Switzerland.
   [Kryshtafovych, Andriy] Univ Calif Davis, Genome Ctr, Davis, CA 95616 USA.
   [Moult, John] Univ Maryland, Inst Biosci & Biotechnol Res, Dept Cell Biol & Mol Genet, Rockville, MD 20850 USA.
   [Bartual, Sergio G.] CSIC, Dept Cristalog & Biol Estruct, Inst Quim Fis Rocasolano, E-28006 Madrid, Spain.
   [Bartual, Sergio G.; Otero, Jose M.; van Raaij, Mark J.] Univ Santiago de Compostela, Dept Bioquim & Biol Mol, Fac Farm, E-15782 Santiago De Compostela, Spain.
   [Bazan, J. Fernando; Lingel, Andreas; Rousseau, Francois] Genentech Inc, Dept Prot Engn, San Francisco, CA 94080 USA.
   [Berman, Helen; Young, Jasmine] Rutgers State Univ, RCSB PDB, Piscataway, NJ 08854 USA.
   [Casteel, Darren E.] Univ Calif San Diego, Dept Med, La Jolla, CA 92093 USA.
   [Christodoulou, Evangelos; Hausmann, Jens; Heidebrecht, Tatjana; Perrakis, Anastassis] NKI, Dept Biochem, NL-1066 CX Amsterdam, Netherlands.
   [Everett, John K.] Rutgers State Univ, Ctr Adv Biotechnol & Med, Dept Mol Biol & Biochem, Piscataway, NJ 08854 USA.
   [Everett, John K.] Rutgers State Univ, NE Struct Genom Consortium NESG, Piscataway, NJ 08854 USA.
   [Hills, Tanya; Hui, Raymond; Pizarro, Juan C.; Wernimont, Amy K.] MaRS Ctr, SGC, Toronto, ON M5G 1L7, Canada.
   [Hunt, John F.; Seetharaman, Jayaraman; Tong, Liang] Columbia Univ, Dept Biol Sci, NE Struct Genom Consortium NESG, New York, NY 10027 USA.
   [Joachimiak, Andrzej; Michalska, Karolina] Argonne Natl Lab, MCSG, Biosci Div, Argonne, IL 60439 USA.
   [Joachimiak, Andrzej] Argonne Natl Lab, Struct Biol Ctr, Biosci Div, Argonne, IL 60439 USA.
   [Joachimiak, Andrzej] Univ Chicago, Dept Biochem & Mol Biol, Chicago, IL 60637 USA.
   [Kennedy, Michael A.; Ramelot, Theresa A.] Miami Univ, Dept Chem & Biochem, NE Struct Genom Consortium NESG, Oxford, OH 45056 USA.
   [Kim, Choel] Baylor Coll Med, Dept Pharmacol, Verna & Marrs McLean Dept Biochem & Mol Biol, Houston, TX 77030 USA.
   [Montelione, Gaetano T.] Rutgers State Univ, Robert Wood Johnson Med Sch, Piscataway, NJ 08854 USA.
   [Montelione, Gaetano T.] Rutgers State Univ, NE Struct Genom Consortium NESG, Ctr Adv Biotechnol & Med, Piscataway, NJ 08854 USA.
   [Montelione, Gaetano T.] Rutgers State Univ, Dept Mol Biol & Biochem, Piscataway, NJ 08854 USA.
   [van Raaij, Mark J.] CSIC, Dept Estructura Macromol, Ctr Nacl Biotecnol, E-28049 Madrid, Spain.
   [Bazan, J. Fernando; Lingel, Andreas; Rousseau, Francois] Genentech Inc, Dept Biol Struct, San Francisco, CA 94080 USA.
RP Schwede, T (reprint author), Univ Basel, Biozentrum, SIB Swiss Inst Bioinformat, Klingelbergstr 50-70, CH-4056 Basel, Switzerland.
EM torsten.schwede@unibas.ch
RI Otero Casas, Jose Manuel/C-2626-2008; Schwede, Torsten/A-4650-2008;
   Perrakis, Anastassis/E-8704-2013; van Raaij, Mark/B-3678-2009; Bartual,
   Sergio/S-8244-2016; 
OI Otero Casas, Jose Manuel/0000-0001-5543-4859; Schwede,
   Torsten/0000-0003-2715-335X; Perrakis, Anastassis/0000-0002-1151-6227;
   van Raaij, Mark/0000-0002-4781-1375; Bartual,
   Sergio/0000-0002-9755-8152; Moult, John/0000-0002-3012-2282; Tong,
   Liang/0000-0002-0563-6468
FU National Library of Medicine (NIH/NLM) [LM007085]; Spanish Ministry of
   Education and Science [BFU2008-01588]; European Commission
   [NMP4-CT-2006-033256]; Spanish Ministry of Education and Science; Xunta
   de Galicia; National Institutes of Health [K22-CA124517, R01-GM090161,
   GM074942, GM094585]; U.S. Department of Energy, Office of Biological and
   Environmental Research [DE-AC02-06CH11357]; Foundation for Polish
   Science; NSF [DBI 0829586]
FX Grant sponsor: National Library of Medicine (NIH/NLM); Grant number:
   LM007085 (A. K.); Grant sponsor: Spanish Ministry of Education and
   Science; Grant number: BFU2008-01588; Grant sponsor: European
   Commission; Grant number: NMP4-CT-2006-033256; Grant sponsor: Spanish
   Ministry of Education and Science (Jose Castillejo fellowship); Grant
   sponsor: Xunta de Galicia (Angeles Alvarino fellowship); Grant sponsor:
   National Institutes of Health; Grant numbers: K22-CA124517 (D. E. C.);
   R01-GM090161 (C. K.) GM074942; GM094585; Grant sponsor: U.S. Department
   of Energy, Office of Biological and Environmental Research; Grant
   number: DE-AC02-06CH11357 (to A.J.); Grant sponsor: Foundation for
   Polish Science (to K. M.); Grant sponsor: NSF; Grant number: DBI
   0829586.
NR 61
TC 10
Z9 10
U1 0
U2 9
PU WILEY-BLACKWELL
PI HOBOKEN
PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA
SN 0887-3585
EI 1097-0134
J9 PROTEINS
JI Proteins
PY 2011
VL 79
SU 10
BP 6
EP 20
DI 10.1002/prot.23196
PG 15
WC Biochemistry & Molecular Biology; Biophysics
SC Biochemistry & Molecular Biology; Biophysics
GA 860UD
UT WOS:000297972300002
PM 22020785
ER

PT J
AU Aramini, JM
   Rossi, P
   Cort, JR
   Ma, LC
   Xiao, R
   Acton, TB
   Montelione, GT
AF Aramini, James M.
   Rossi, Paolo
   Cort, John R.
   Ma, Li-Chung
   Xiao, Rong
   Acton, Thomas B.
   Montelione, Gaetano T.
TI Solution NMR structure of the plasmid-encoded fimbriae regulatory
   protein PefI from Salmonella enterica serovar Typhimurium
SO PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS
LA English
DT Article
DE PefI; plasmid-encoded fimbriae regulatory protein; solution NMR
   structure; transcription factor; winged helix-turn-helix; Northeast
   Structural Genomics Consortium
ID TORSION ANGLE DYNAMICS; ESCHERICHIA-COLI; EPIGENETIC SWITCH; DNA
   METHYLATION; PHASE VARIATION; SOFTWARE SUITE; EXPRESSION; PAPI; LRP;
   INFORMATION
C1 [Aramini, James M.; Rossi, Paolo; Ma, Li-Chung; Xiao, Rong; Acton, Thomas B.; Montelione, Gaetano T.] Rutgers State Univ, CABM, Dept Mol Biol & Biochem, Piscataway, NJ 08854 USA.
   [Aramini, James M.; Rossi, Paolo; Cort, John R.; Ma, Li-Chung; Xiao, Rong; Acton, Thomas B.; Montelione, Gaetano T.] Rutgers State Univ, NE Struct Genom Consortium NESG, Piscataway, NJ 08854 USA.
   [Cort, John R.] Pacific NW Natl Lab, Div Biol Sci, Richland, WA 99352 USA.
   [Montelione, Gaetano T.] Univ Med & Dent New Jersey, Robert Wood Johnson Med Sch, Dept Biochem, Piscataway, NJ 08854 USA.
RP Aramini, JM (reprint author), Rutgers State Univ, CABM, Dept Mol Biol & Biochem, 679 Hoes Lane, Piscataway, NJ 08854 USA.
EM jma@cabm.rutgers.edu; guy@cabm.rutgers.edu
FU National Institute of General Medical Sciences Protein Structure
   Initiative (PSI) [U54-GM074958]; U.S. Department of Energy's Office of
   Biological and Environmental Research
FX Grant sponsor: National Institute of General Medical Sciences Protein
   Structure Initiative (PSI); Grant number: U54-GM074958.; The authors
   thank G. V. T. Swapna, Burkhard Rost, Huang Wang, Chioma Nwosu, and
   Kellie Cunningham for valuable scientific discussions and technical
   support. A portion of the NMR data was recorded at the Environmental
   Molecular Sciences Laboratory, a national scientific user facility
   sponsored by the U.S. Department of Energy's Office of Biological and
   Environmental Research and located at Pacific Northwest National
   Laboratory. The pET expression vector for stPefI, (NESG StR82-21.1), has
   been deposited in the PSI Materials Repository (http://psimr.asu.edu/).
NR 30
TC 0
Z9 0
U1 0
U2 1
PU WILEY-BLACKWELL
PI HOBOKEN
PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA
SN 0887-3585
EI 1097-0134
J9 PROTEINS
JI Proteins
PD JAN
PY 2011
VL 79
IS 1
BP 335
EP 339
DI 10.1002/prot.22869
PG 5
WC Biochemistry & Molecular Biology; Biophysics
SC Biochemistry & Molecular Biology; Biophysics
GA 702HB
UT WOS:000285884100026
PM 20979070
ER

PT J
AU Yang, YH
   Ramelot, TA
   Cort, JR
   Wang, DY
   Ciccosanti, C
   Hamilton, K
   Nair, R
   Rost, B
   Acton, TB
   Xiao, R
   Everett, JK
   Montelione, GT
   Kennedy, MA
AF Yang, Yunhuang
   Ramelot, Theresa A.
   Cort, John R.
   Wang, Dongyan
   Ciccosanti, Colleen
   Hamilton, Keith
   Nair, Rajesh
   Rost, Burkhard
   Acton, Thomas B.
   Xiao, Rong
   Everett, John K.
   Montelione, Gaetano T.
   Kennedy, Michael A.
TI Solution NMR structure of photosystem II reaction center protein Psb28
   from Synechocystis sp. strain PCC 6803
SO PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS
LA English
DT Article
DE Psb28 protein; NMR structure; photosystem II
ID TORSION ANGLE DYNAMICS; RESONANCE ASSIGNMENTS; CHEMICAL-SHIFTS;
   ALGORITHM; SCORES; DYANA; C-13
C1 [Yang, Yunhuang; Ramelot, Theresa A.; Kennedy, Michael A.] Miami Univ, Dept Chem & Biochem, Oxford, OH 45056 USA.
   [Yang, Yunhuang; Ramelot, Theresa A.; Cort, John R.; Wang, Dongyan; Ciccosanti, Colleen; Hamilton, Keith; Nair, Rajesh; Rost, Burkhard; Acton, Thomas B.; Xiao, Rong; Everett, John K.; Montelione, Gaetano T.; Kennedy, Michael A.] NE Struct Genom Consortium, Piscataway, NJ 08854 USA.
   [Cort, John R.] Pacific NW Natl Lab, Div Biol Sci, Richland, WA 99352 USA.
   [Wang, Dongyan; Ciccosanti, Colleen; Hamilton, Keith; Acton, Thomas B.; Xiao, Rong; Everett, John K.; Montelione, Gaetano T.] Rutgers State Univ, Ctr Adv Biotechnol & Med, Dept Mol Biol & Biochem, Piscataway, NJ 08854 USA.
   [Nair, Rajesh; Rost, Burkhard] Columbia Univ, Dept Biochem & Mol Biophys, New York, NY 10032 USA.
   [Montelione, Gaetano T.] Univ Med & Dent New Jersey, Robert Wood Johnson Med Sch, Dept Biochem, Piscataway, NJ 08854 USA.
RP Kennedy, MA (reprint author), Miami Univ, Dept Chem & Biochem, 701 E High St, Oxford, OH 45056 USA.
EM kennedm4@muohio.edu
RI yang, yunhuang/F-7162-2012
FU National Institute of General Medical Sciences [U54-GM074958]; U.S.
   Department of Energy's Office of Biological and Environmental Research
FX Grant sponsor: National Institute of General Medical Sciences; Grant
   number: U54-GM074958.; A portion of the NMR experiments were performed
   in the Environmental Molecular Sciences Laboratory, a national
   scientific user facility sponsored by the U.S. Department of Energy's
   Office of Biological and Environmental Research and located at Pacific
   Northwest National Laboratory. The authors thank Dr. Shuisong Ni for
   helpful discussions.
NR 29
TC 15
Z9 15
U1 1
U2 4
PU WILEY-LISS
PI HOBOKEN
PA DIV JOHN WILEY & SONS INC, 111 RIVER ST, HOBOKEN, NJ 07030 USA
SN 0887-3585
J9 PROTEINS
JI Proteins
PD JAN
PY 2011
VL 79
IS 1
BP 340
EP 344
DI 10.1002/prot.22876
PG 5
WC Biochemistry & Molecular Biology; Biophysics
SC Biochemistry & Molecular Biology; Biophysics
GA 702HB
UT WOS:000285884100027
PM 21058299
ER

PT J
AU Lee, B
   Lopez-Ferrer, D
   Kim, BC
   Na, HB
   Park, YI
   Weitz, KK
   Warner, MG
   Hyeon, T
   Lee, SW
   Smith, RD
   Kim, J
AF Lee, Byoungsoo
   Lopez-Ferrer, Daniel
   Kim, Byoung Chan
   Na, Hyon Bin
   Park, Yong Il
   Weitz, Karl K.
   Warner, Marvin G.
   Hyeon, Taeghwan
   Lee, Sang-Won
   Smith, Richard D.
   Kim, Jungbae
TI Rapid and efficient protein digestion using trypsin-coated magnetic
   nanoparticles under pressure cycles
SO PROTEOMICS
LA English
DT Article
DE Enzyme coatings; Magnetic nanoparticles; Nanoproteomics; Pressure
   cycling technology; Protein digestion
ID INTENSITY FOCUSED ULTRASOUND; GAS-PHASE FRACTIONATION;
   MASS-SPECTROMETRY; QUANTITATIVE PROTEOMICS; CYCLING TECHNOLOGY; SAMPLE
   PREPARATION; PEPTIDES; THROUGHPUT; SYSTEM; MS
AB Trypsin-coated magnetic nanoparticles (EC-TR/NPs), prepared via a simple multilayer random crosslinking of the trypsin molecules onto magnetic nanoparticles, were highly stable and could be easily captured using a magnet after the digestion was complete. EC-TR/NPs showed a negligible loss of trypsin activity after multiple uses and continuous shaking, whereas the conventional immobilization of covalently attached trypsin on NPs resulted in a rapid inactivation under the same conditions due to the denaturation and autolysis of trypsin. A single model protein, a five-protein mixture, and a whole mouse brain proteome were digested at atmospheric pressure and 37 degrees C for 12 h or in combination with pressure cycling technology at room temperature for 1 min. In all cases, EC-TR/NPs performed equally to or better than free trypsin in terms of both the identified peptide/protein number and the digestion reproducibility. In addition, the concomitant use of EC-TR/NPs and pressure cycling technology resulted in very rapid (similar to 1 min) and efficient digestions with more reproducible digestion results.
C1 [Lee, Byoungsoo; Kim, Jungbae] Korea Univ, Dept Chem & Biol Engn, Seoul 136701, South Korea.
   [Lopez-Ferrer, Daniel; Weitz, Karl K.; Warner, Marvin G.; Smith, Richard D.] Pacific NW Natl Lab, Richland, WA 99352 USA.
   [Kim, Byoung Chan] Korea Inst Sci & Technol, Environm Div, Seoul, South Korea.
   [Na, Hyon Bin; Park, Yong Il; Hyeon, Taeghwan] Seoul Natl Univ, Natl Creat Res Initiat Ctr Oxide Nanocrystalline, Sch Chem & Biol Engn, World Class Univ WCU Program Chem Convergence Ene, Seoul, South Korea.
   [Lee, Sang-Won] Korea Univ, Dept Chem, Seoul 136701, South Korea.
RP Kim, J (reprint author), Korea Univ, Dept Chem & Biol Engn, Seoul 136701, South Korea.
EM jbkim3@korea.ac.kr
RI Smith, Richard/J-3664-2012; Hyeon, Taeghwan/J-5315-2012; Lee,
   Sang-Won/H-6760-2013; Lee, Junyoung/D-5463-2012
OI Smith, Richard/0000-0002-2381-2349; Lee, Sang-Won/0000-0002-5042-0084;
   Na, Hyon Bin/0000-0001-5574-9957; Lee, Junyoung/0000-0001-6689-2759
FU NIH National Center for Research Resources [RR018522]; NIH National
   Cancer Institute [R21 CA12619-01]; Pacific Northwest National
   Laboratory's (PNNL); Korean Ministry of Education, Science & Technology
   (MEST) [2009-0082314, 2009-0059861, 2009-0075638, FPR08A1-010]; DOE
   [DE-AC05-76RLO1830]
FX Portions of this work were supported by the NIH National Center for
   Research Resources (RR018522), NIH National Cancer Institute (R21
   CA12619-01), and the Pacific Northwest National Laboratory's (PNNL)
   Laboratory Directed Research and Development Program. Portions of this
   work were supported by grants from the National Research Foundation
   (NRF) funded by the Korean Ministry of Education, Science & Technology
   (MEST) (No. 2009-0082314, No. 2009-0059861, No. 2009-0075638 and
   FPR08A1-010). Part of this work was performed in the Environmental
   Molecular Science Laboratory, a DOE national scientific user facility
   located on the campus of PNNL in Richland, Washington. PNNL is a
   multi-program national laboratory operated by Battelle for the DOE under
   Contract DE-AC05-76RLO1830. The authors thank Ron Moore and Dr. Mikhail
   E. Belov for helpful suggestions and technical support. Authors also
   want to express their gratitude to Dr. Vlad E. Petyuk for providing the
   mouse brain sample and the script for counting the number of missed
   cleavages. The authors also thank Kim Hixson for her helpful suggestions
   during the writing of the manuscript.
NR 49
TC 22
Z9 24
U1 1
U2 25
PU WILEY-BLACKWELL
PI HOBOKEN
PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA
SN 1615-9853
EI 1615-9861
J9 PROTEOMICS
JI Proteomics
PD JAN
PY 2011
VL 11
IS 2
BP 309
EP 318
DI 10.1002/pmic.201000378
PG 10
WC Biochemical Research Methods; Biochemistry & Molecular Biology
SC Biochemistry & Molecular Biology
GA 702HE
UT WOS:000285884400012
PM 21204257
ER

PT J
AU Kronberg, PP
   Newton-McGee, KJ
AF Kronberg, P. P.
   Newton-McGee, K. J.
TI Remarkable Symmetries in the Milky Way Disc's Magnetic Field
SO PUBLICATIONS OF THE ASTRONOMICAL SOCIETY OF AUSTRALIA
LA English
DT Article
DE `magnetic fields; methods: observational; Galaxy: disc; Galaxy:
   structure; radio continuum: ISM
ID FARADAY-ROTATION MEASURES; PULSAR ROTATION; OBSERVATIONAL CONSTRAINTS;
   SPIRAL ARMS; RADIO; POLARIZATION; MODELS; GALAXY; SKY; GAS
AB We apply a new, expanded compilation of extragalactic source Faraday rotation measures (RM) to investigate the broad underlying magnetic structure of the Galactic disk at latitudes vertical bar b vertical bar less than or similar to 15 degrees over all longitudes l, where our total number of RMs is comparable to those in the combined Canadian Galactic Plane Survey (CGPS) at vertical bar b vertical bar < 4 degrees and the Southern Galactic Plane (SGPS) vertical bar b vertical bar < 1.5 degrees. We report newly revealed, remarkably coherent patterns of RM at vertical bar b vertical bar less than or similar to 15 degrees from l similar to 270 degrees to similar to 90 degrees and RM(l) features of unprecedented clarity that replicate in l with opposite sign on opposite sides of the Galactic center. They confirm a highly patterned bisymmetric field structure toward the inner disc, an axisymmetic pattern toward the outer disc, and a very close coupling between the CGPS/SGPS RMs at vertical bar b vertical bar less than or similar to 3 degrees ('mid-plane') and our new RMs up to vertical bar b vertical bar similar to 15 degrees ('near-plane'). Our analysis also shows the vertical height of the coherent component of the disc field above the Galactic disc's mid-plane-to be similar to 1.5 kpc out to similar to 6 kpc from the Sun. This identifies the approximate height of a transition layer to the halo field structure. We find no RM sign change across the plane within vertical bar b vertical bar similar to 15 degrees in any longitude range. The prevailing disc field pattern and its striking degree of large-scale ordering confirm that our side of the Milky Way has a very organized underlying magnetic structure, for which the inward spiral pitch angle is 5.5 degrees +/- 1 degrees at all vertical bar b vertical bar up to similar to 12 degrees in the inner semicircle of Galactic longitudes. It decreases to similar to 0 degrees toward the anticentre.
C1 [Kronberg, P. P.] Univ Toronto, Dept Phys, Toronto, ON M5S 1A7, Canada.
   [Kronberg, P. P.] Los Alamos Natl Lab, IGPP, Los Alamos, NM 87545 USA.
   [Newton-McGee, K. J.] Univ Sydney, Sch Phys, Sydney Inst Astron, Sydney, NSW 2006, Australia.
   [Newton-McGee, K. J.] CSIRO, Australia Telescope Natl Facil, Epping, NSW 1710, Australia.
RP Kronberg, PP (reprint author), Univ Toronto, Dept Phys, 60 St George St, Toronto, ON M5S 1A7, Canada.
EM kronberg@physics.utoronto.ca
FU NSERC (Canada); U.S. DOE (LANL); Australian Research Council [FF0561298,
   FF0345330]
FX The principal results of this paper form part of a Ph. D. thesis
   completed in early 2009 (K. N. M.), and appeared, in part, in arXiv:
   0909.4753. P. P. K. acknowledges support from an NSERC (Canada), the
   U.S. DOE (LANL), the hospitality of CSIRO, and Prof. Bryan Gaensler at
   the University of Sydney. P. P. K. and K. N. M. gratefully acknowledge
   support from the Australian Research Council Federation Fellowships of
   Prof. Bryan Gaensler (FF0561298) and Prof. Ron Ekers (FF0345330)
   respectively. We are grateful to the anonymous referee for helpful
   comments.
NR 28
TC 12
Z9 12
U1 0
U2 1
PU CSIRO PUBLISHING
PI COLLINGWOOD
PA 150 OXFORD ST, PO BOX 1139, COLLINGWOOD, VICTORIA 3066, AUSTRALIA
SN 1323-3580
J9 PUBL ASTRON SOC AUST
JI Publ. Astron. Soc. Aust.
PY 2011
VL 28
IS 2
BP 171
EP 176
DI 10.1071/AS10045
PG 6
WC Astronomy & Astrophysics
SC Astronomy & Astrophysics
GA 780WH
UT WOS:000291889600008
ER

PT J
AU Holden, NE
   Bonardi, ML
   De Bievre, P
   Renne, PR
   Villa, IM
AF Holden, Norman E.
   Bonardi, Mauro L.
   De Bievre, Paul
   Renne, Paul R.
   Villa, Igor M.
TI IUPAC-IUGS common definition and convention on the use of the year as a
   derived unit of time (IUPAC Recommendations 2011)
SO PURE AND APPLIED CHEMISTRY
LA English
DT Article
DE annus; decay constants; geochronology; IUPAC Analytical Chemistry
   Division; IUPAC Inorganic Chemistry Division; SI units; units of time
AB The units of time (both absolute time and duration) most practical to use when dealing with very long times, for example, in nuclear chemistry and earth and planetary sciences, are multiples of the year, or annus (a). Its proposed definition in terms of the SI base unit for time, the second (s), for the epoch 2000.0 is 1 a = 3.1556925445 x 10(7) s. Adoption of this definition, and abandonment of the use of distinct units for time differences, will bring the earth and planetary sciences into compliance with quantity calculus for SI and non-SI units of time.
C1 [Holden, Norman E.] Brookhaven Natl Lab, Natl Nucl Data Ctr, Upton, NY 11973 USA.
   [Bonardi, Mauro L.] Univ Milan, LASA, I-20090 Segrate, Italy.
   [Bonardi, Mauro L.] INFN, I-20090 Segrate, Italy.
   [De Bievre, Paul] Consultant Metrol Chem, B-2460 Kasterlee, Belgium.
   [Renne, Paul R.] Berkeley Geochronol Ctr, Berkeley, CA 94720 USA.
   [Renne, Paul R.] Univ Calif Berkeley, Dept Earth & Planetary Sci, Berkeley, CA 94720 USA.
   [Villa, Igor M.] Univ Bern, Inst Geol, CH-3012 Bern, Switzerland.
   [Villa, Igor M.] Univ Milano Bicocca, I-20126 Milan, Italy.
EM igor@geo.unibe.ch
FU IUPAC Analytical Chemistry Division; IUPAC Inorganic Chemistry Division;
   International Union of Geological Sciences; IUPAC-IUGS Task Group on
   Isotope Data in Geosciences
FX Sponsoring bodies: IUPAC Analytical Chemistry Division; IUPAC Inorganic
   Chemistry Division; International Union of Geological Sciences; Joint
   IUPAC-IUGS Task Group on Isotope Data in Geosciences: see more details
   on page 1161.
NR 6
TC 5
Z9 6
U1 1
U2 2
PU INT UNION PURE APPLIED CHEMISTRY
PI RES TRIANGLE PK
PA 104 TW ALEXANDER DR, PO BOX 13757, RES TRIANGLE PK, NC 27709-3757 USA
SN 0033-4545
J9 PURE APPL CHEM
JI Pure Appl. Chem.
PY 2011
VL 83
IS 5
BP 1159
EP 1162
DI 10.1351/PAC-REC-09-01-22
PG 4
WC Chemistry, Multidisciplinary
SC Chemistry
GA 751UY
UT WOS:000289644400012
ER

PT J
AU Robinson, TJ
   Anderson-Cook, CM
AF Robinson, Timothy J.
   Anderson-Cook, Christine M.
TI A Closer Look at D-Optimality for Screening Designs
SO QUALITY ENGINEERING
LA English
DT Article
DE computer-generated designs; D-criterion; multiple objectives; optimal
   designs
ID MODEL MISSPECIFICATION; CONSTRUCTION; ALGORITHM; BIAS
AB The D-criterion is a popular optimality criterion for computer-generated screening designs. Because hypothesis testing for the evaluation of statistically significant effects is one of the focal points of variable screening, the D-criterion is an intuitive choice due to its focus upon precise parameter estimation. In many situations, however, there is not a single unique set of points that comprises a D-optimal design. The designs in the D-optimal set often perform quite differently in terms of other important criteria. In this manuscript we consider a suite of optimality criteria for consideration when choosing a good screening design.
C1 [Robinson, Timothy J.] Univ Wyoming, Dept Stat, Dept 332, Laramie, WY 82071 USA.
   [Anderson-Cook, Christine M.] Los Alamos Natl Lab, Stat Sci Grp, Los Alamos, NM USA.
RP Robinson, TJ (reprint author), Univ Wyoming, Dept Stat, Dept 332, 1000 E Univ Ave, Laramie, WY 82071 USA.
EM tjrobin@uwyo.edu
NR 24
TC 7
Z9 7
U1 0
U2 1
PU TAYLOR & FRANCIS INC
PI PHILADELPHIA
PA 530 WALNUT STREET, STE 850, PHILADELPHIA, PA 19106 USA
SN 0898-2112
EI 1532-4222
J9 QUAL ENG
JI Qual. Eng.
PY 2011
VL 23
IS 1
BP 1
EP 14
DI 10.1080/08982112.2010.505220
PG 14
WC Engineering, Industrial; Statistics & Probability
SC Engineering; Mathematics
GA 879MY
UT WOS:000299335200001
ER

PT J
AU Lu, L
   Anderson-Cook, CM
AF Lu, Lu
   Anderson-Cook, Christine M.
TI Prediction of Reliability of an Arbitrary System from a Finite
   Population
SO QUALITY ENGINEERING
LA English
DT Article
DE Bayesian analysis; population summary; probit regression; Weibull model
ID LIFE
AB When analyzing single-use nonrepairable systems that degrade over time, summaries of reliability as a function of age often are naturally formulated for individual systems to answer the question "For a given system of a particular age, what is its reliability with its associated uncertainty?" However, in other cases, the natural summary of interest is to predict the probability that an arbitrary system randomly selected from the population works. This second question is a function of both the probability of individual systems working at their given ages as well as the demographics of the population of interest. In this article we discuss the relevance of both these questions for two applications, describe a method for predicting population reliability, and illustrate how the second summary can be efficiently obtained from individual reliability estimates for analyses based on the Probit and Weibull models.
C1 [Lu, Lu] Los Alamos Natl Lab, Stat Sci Grp, Los Alamos, NM 87545 USA.
RP Lu, L (reprint author), Los Alamos Natl Lab, Stat Sci Grp, POB 1663,MS F600, Los Alamos, NM 87545 USA.
EM lulu@lanl.gov
NR 14
TC 5
Z9 5
U1 0
U2 0
PU TAYLOR & FRANCIS INC
PI PHILADELPHIA
PA 325 CHESTNUT ST, SUITE 800, PHILADELPHIA, PA 19106 USA
SN 0898-2112
J9 QUAL ENG
JI Qual. Eng.
PY 2011
VL 23
IS 1
BP 71
EP 83
DI 10.1080/08982112.2010.495259
PG 13
WC Engineering, Industrial; Statistics & Probability
SC Engineering; Mathematics
GA 879MY
UT WOS:000299335200007
ER

PT J
AU Collins, DH
   Anderson-Cook, CM
   Huzurbazar, AV
AF Collins, David H.
   Anderson-Cook, Christine M.
   Huzurbazar, Aparna V.
TI System Health Assessment
SO QUALITY ENGINEERING
LA English
DT Article
DE cost justification; prognostics; reliability; statistical methods;
   system health
ID MANAGEMENT
AB Complex systems are increasingly confronted by two conflicting sets of requirements: on the one hand, demands for continuous operational readiness with high reliability and availability; on the other, the need to minimize life cycle cost, implying reduced inspections, maintenance, and logistics support. An emerging paradigm to address this challenge is prognostics and health management (PHM), where measures of system health are used to determine needs for preventive and corrective maintenance, to optimize maintenance scheduling and parts stocking, and to forecast when a system will reach the end of its useful life. Two key components of PHM are a definition of system health and a strategy for how it is to be measured as part of system health assessment (SHA). In this article we discuss system health as a general concept, illustrate its application with examples, and describe how the use of system health metrics as part of an SHA program can facilitate PHM.
C1 [Collins, David H.; Anderson-Cook, Christine M.; Huzurbazar, Aparna V.] Los Alamos Natl Lab, Stat Sci Grp, Los Alamos, NM 87545 USA.
RP Collins, DH (reprint author), Los Alamos Natl Lab, Stat Sci Grp, POB 1663,MS F600, Los Alamos, NM 87545 USA.
EM dcollins@lanl.gov
FU Los Alamos National Laboratory; National Nuclear Security Administration
   of the U.S. Department of Energy [DE-AC52-06NA25396]
FX The authors thank Todd Graves, Mike Hamada, and Rick Picard for helpful
   comments and discussion. The work of the authors was performed under the
   auspices of the Los Alamos National Laboratory, an affirmative
   action/equal opportunity employer, operated by the Los Alamos National
   Security, LLC, for the National Nuclear Security Administration of the
   U.S. Department of Energy under contract DE-AC52-06NA25396.
NR 31
TC 2
Z9 2
U1 2
U2 6
PU TAYLOR & FRANCIS INC
PI PHILADELPHIA
PA 325 CHESTNUT ST, SUITE 800, PHILADELPHIA, PA 19106 USA
SN 0898-2112
J9 QUAL ENG
JI Qual. Eng.
PY 2011
VL 23
IS 2
BP 142
EP 151
DI 10.1080/08982112.2010.529484
PG 10
WC Engineering, Industrial; Statistics & Probability
SC Engineering; Mathematics
GA 879NA
UT WOS:000299335400004
ER

PT J
AU Hamada, MS
   Huzurbazar, AV
   Vander Wiel, S
   Wilson, AG
AF Hamada, M. S.
   Huzurbazar, A. V.
   Vander Wiel, S.
   Wilson, A. G.
TI Assessing the Risks of Sampling Rates for Surveilling a Population
SO QUALITY ENGINEERING
LA English
DT Article
DE degradation data; detection probability; pass/fail data; trend detection
AB Surveillance of a population, such as a weapon stockpile, is needed to discover manufacturing defects as well as deterioration as the population ages. This article considers the risks of sampling rates for surveillance from three perspectives: detection probability of defects in a proportion of a population with pass/fail data, detection of a trend in a defective proportion of the population with pass/fail data, and detection of a trend with quantitative degradation measurements. Understanding of these risks will help the decision maker choose a sampling rate to protect against such problems of a specified size at a tolerable risk.
C1 [Hamada, M. S.; Huzurbazar, A. V.; Vander Wiel, S.] Los Alamos Natl Lab, Stat Sci Grp, Los Alamos, NM 87545 USA.
   [Wilson, A. G.] Iowa State Univ, Dept Stat, Ames, IA USA.
RP Hamada, MS (reprint author), Los Alamos Natl Lab, Stat Sci Grp, MS F600, Los Alamos, NM 87545 USA.
EM hamada@lanl.gov
OI Wilson, Alyson/0000-0003-1461-6212
NR 6
TC 0
Z9 0
U1 0
U2 1
PU TAYLOR & FRANCIS INC
PI PHILADELPHIA
PA 325 CHESTNUT ST, SUITE 800, PHILADELPHIA, PA 19106 USA
SN 0898-2112
J9 QUAL ENG
JI Qual. Eng.
PY 2011
VL 23
IS 3
BP 242
EP 252
DI 10.1080/08982112.2011.575747
PG 11
WC Engineering, Industrial; Statistics & Probability
SC Engineering; Mathematics
GA 879NE
UT WOS:000299335800002
ER

PT J
AU Izraelevitz, AM
   Anderson-Cook, CM
   Hamada, MS
AF Izraelevitz, Adam M.
   Anderson-Cook, Christine M.
   Hamada, Michael S.
TI Illustrating the Use of Statistical Experimental Design and Analysis for
   Multiresponse Prediction and Optimization
SO QUALITY ENGINEERING
LA English
DT Article
DE constrained optimization; desirability function; dispersion; factorial
   experiment; location; multiple regression; multiple response;
   prediction; replication; robustness
AB This article illustrates statistically designed experiments and their analysis with plastic propellers in the typical prototype development situation where there are multiple responses. We compare analyses of unreplicated and replicated experiments. We also consider prediction and two methods for multiple response optimization based on constrained optimization and desirability functions. Details are provided so that the propeller experiment can be carried out in a short course or workshop.
C1 [Anderson-Cook, Christine M.; Hamada, Michael S.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA.
   [Izraelevitz, Adam M.] Cornell Univ, Coll Engn, Ithaca, NY USA.
RP Anderson-Cook, CM (reprint author), Los Alamos Natl Lab, POB 1663,MS F600, Los Alamos, NM 87545 USA.
EM c-and-cook@lanl.gov
NR 6
TC 2
Z9 2
U1 1
U2 4
PU TAYLOR & FRANCIS INC
PI PHILADELPHIA
PA 325 CHESTNUT ST, SUITE 800, PHILADELPHIA, PA 19106 USA
SN 0898-2112
J9 QUAL ENG
JI Qual. Eng.
PY 2011
VL 23
IS 3
BP 265
EP 277
DI 10.1080/08982112.2011.575499
PG 13
WC Engineering, Industrial; Statistics & Probability
SC Engineering; Mathematics
GA 879NE
UT WOS:000299335800004
ER

PT S
AU Grice, W
   Bennink, R
   Earl, D
   Evans, P
   Humble, T
   Pooser, R
   Schaake, J
   Williams, B
AF Grice, W.
   Bennink, R.
   Earl, D.
   Evans, P.
   Humble, T.
   Pooser, R.
   Schaake, J.
   Williams, B.
BE Meyers, RE
   Shih, Y
   Deacon, KS
TI Multi-client quantum key distribution using wavelength division
   multiplexing
SO QUANTUM COMMUNICATIONS AND QUANTUM IMAGING IX
SE Proceedings of SPIE
LA English
DT Proceedings Paper
CT Conference on Quantum Communications and Quantum Imaging IX
CY AUG 24-25, 2011
CL San Diego, CA
SP SPIE
DE entanglement; QKD
AB Quantum Key Distribution (QKD) exploits the rules of quantum mechanics to generate and securely distribute a random sequence of bits to two spatially separated clients. Typically a QKD system can support only a single pair of clients at a time, and so a separate quantum link is required for every pair of users. We overcome this limitation with the design and characterization of a multi-client entangled-photon QKD system with the capacity for up to 100 clients simultaneously. The time-bin entangled QKD system includes a broadband down-conversion source with two unique features that enable the multi-user capability. First, the photons are emitted across a very large portion of the telecom spectrum. Second, and more importantly, the photons are strongly correlated in their energy degree of freedom. Using standard wavelength division multiplexing (WDM) hardware, the photons can be routed to different parties on a quantum communication network, while the strong spectral correlations ensure that each client is "linked" only to the client receiving the conjugate wavelength. In this way, a single down-conversion source can support dozens of channels simultaneously-and to the extent that the WDM hardware can send different spectral channels to different clients, the system can support multiple client pairings. We will describe the design and characterization of the down-conversion source, as well as the client stations, which must be tunable across the emission spectrum.
C1 [Grice, W.; Bennink, R.; Earl, D.; Evans, P.; Humble, T.; Pooser, R.; Schaake, J.; Williams, B.] Oak Ridge Natl Lab, Ctr Quantum Informat Sci, Oakland, CA USA.
RP Grice, W (reprint author), Oak Ridge Natl Lab, Ctr Quantum Informat Sci, Oakland, CA USA.
EM gricew@ornl.gov
RI Grice, Warren/L-8466-2013; 
OI Grice, Warren/0000-0003-4266-4692
NR 4
TC 1
Z9 1
U1 0
U2 4
PU SPIE-INT SOC OPTICAL ENGINEERING
PI BELLINGHAM
PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA
SN 0277-786X
BN 978-0-81948-773-5
J9 PROC SPIE
PY 2011
VL 8163
AR 81630B
DI 10.1117/12.893788
PG 7
WC Optics; Physics, Applied
SC Optics; Physics
GA BXZ20
UT WOS:000297671600010
ER

PT B
AU Schneider, BI
   Feist, J
   Nagele, S
   Pazourek, R
   Hu, SX
   Collins, LA
   Burgdorfer, J
AF Schneider, Barry I.
   Feist, Johannes
   Nagele, Stefan
   Pazourek, Renate
   Hu, Suxing
   Collins, Lee A.
   Burgdoerfer, Joachim
BE Bankdrauk, AD
   Ivanov, M
TI Recent Advances in Computational Methods for the Solution of the
   Time-Dependent Schrodinger Equation for the Interaction of Short,
   Intense Radiation with One and Two Electron Systems: Application to He
   and H-2(+)
SO QUANTUM DYNAMIC IMAGING: THEORETICAL AND NUMERICAL METHODS
SE CRM Series in Mathematical Physics
LA English
DT Article; Book Chapter
ID 2-PHOTON DOUBLE-IONIZATION; HIGH-HARMONIC-GENERATION; DIFFERENTIAL
   CROSS-SECTIONS; QUANTUM-MECHANICAL PROBLEMS; DISCRETE-VARIABLE
   REPRESENTATIONS; CLOSE-COUPLING CALCULATIONS; PHOTO-DOUBLE IONIZATION;
   X-RAY PULSES; DOUBLE PHOTOIONIZATION; ATTOSECOND PULSES
AB In the past few years new and efficient algorithms have been developed to solve the time-dependent Schrodinger equation (TDSE) for few-electron systems. When coupled with the advances in and availability of high performance computing platforms, it is now possible to numerically calculate nearly exact solutions to the interactions of short, intense laser pulses with simple one and two-electron systems. In addition, somewhat less accurate treatments of the heavier rare gases and simple two-electron molecules are also becoming available. The proceedings from this workshop have provided a unique opportunity to describe the substantial numerical and algorithmic progress that has been achieved over the past few years to solve the TDSE and to illustrate them on the He atom and H-2(+) molecule.
C1 [Schneider, Barry I.] Natl Sci Fdn, Off Cyberinfrastruct, Arlington, VA 22230 USA.
   [Schneider, Barry I.] Natl Sci Fdn, Div Phys, Arlington, VA 22230 USA.
   [Feist, Johannes] Harvard Smithsonian Ctr Astrophys, ITAMP, Cambridge, MA 02138 USA.
   [Nagele, Stefan; Pazourek, Renate; Burgdoerfer, Joachim] Vienna Univ Technol, Inst Theoret Phys, A-1040 Vienna, Austria.
   [Hu, Suxing] Univ Rochester, Laser Energet Lab, Rochester, NY 14623 USA.
   [Collins, Lee A.] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA.
RP Schneider, BI (reprint author), Natl Sci Fdn, Off Cyberinfrastruct, 4201 Wilson Blvd, Arlington, VA 22230 USA.
EM bschneid@nsf.gov; jfeist@cfa.harvard.edu; stefan.nagele@tuwien.ac.at;
   renate.pazourek@tuwien.ac.at; shu@lle.rochester.edu; lac@lanl.gov;
   burg@dollywood.itp.tuwien.ac.at
RI Feist, Johannes/J-7394-2012
OI Feist, Johannes/0000-0002-7972-0646
NR 168
TC 8
Z9 8
U1 0
U2 0
PU SPRINGER
PI NEW YORK
PA 233 SPRING STREET, NEW YORK, NY 10013, UNITED STATES
BN 978-1-4419-9490-5
J9 CRM SER MATH PHYS
PY 2011
BP 149
EP 208
DI 10.1007/978-1-4419-9491-2_10
D2 10.1007/978-1-4419-9490-5
PG 60
WC Optics; Physics, Applied; Physics, Mathematical
SC Optics; Physics
GA BHG87
UT WOS:000325380600010
ER

PT B
AU Samios, NP
AF Samios, Nicholas P.
BE Fritzsch, H
   Phua, KK
   Baaquie, BE
   Chan, AH
   Chang, NP
   Cheong, SA
   Kwek, LC
   Oh, CH
TI MURRAY AND THE OMEGA MINUS
SO QUANTUM MECHANICS, ELEMENTARY PARTICLES, QUANTUM COSMOLOGY AND
   COMPLEXITY
LA English
DT Proceedings Paper
CT Conference in Honour of Murray Gell-Mann's 80th Birthday
CY FEB 24-26, 2010
CL Nanyang Technol Univ, SINGAPORE
HO Nanyang Technol Univ
DE Strangeness; eightfold way; SU(3); quarks; Omega(-)
ID MESONS
AB The exciting findings and activities in particle physics in the 50's and 60's will be discussed from an experimentalist's viewpoint. Particular emphasis will be placed on the description of several crucial discoveries (including the omega minus) and on the remarkable insight, guidance, and major contributions of Murray Gell-Mann to the understanding of the symmetry of hadrons which led to the development of the standard model of the strong interactions.
C1 [Samios, Nicholas P.] Brookhaven Natl Lab, Dept Phys, Upton, NY 11973 USA.
RP Samios, NP (reprint author), Brookhaven Natl Lab, Dept Phys, Upton, NY 11973 USA.
NR 15
TC 0
Z9 0
U1 0
U2 0
PU WORLD SCIENTIFIC PUBL CO PTE LTD
PI SINGAPORE
PA PO BOX 128 FARRER RD, SINGAPORE 9128, SINGAPORE
BN 978-981-4338-62-2; 978-981-4335-60-7
PY 2011
BP 31
EP 39
DI 10.1142/9789814335614_0004
PG 9
WC Astronomy & Astrophysics; Mechanics; Physics, Particles & Fields
SC Astronomy & Astrophysics; Mechanics; Physics
GA BG9ZS
UT WOS:000394395100004
ER

PT J
AU Wulfmeyer, V
   Behrendt, A
   Kottmeier, C
   Corsmeier, U
   Barthlott, C
   Craig, GC
   Hagen, M
   Althausen, D
   Aoshima, F
   Arpagaus, M
   Bauer, HS
   Bennett, L
   Blyth, A
   Brandau, C
   Champollion, C
   Crewell, S
   Dick, G
   Di Girolamo, P
   Dorninger, M
   Dufournet, Y
   Eigenmann, R
   Engelmann, R
   Flamant, C
   Foken, T
   Gorgas, T
   Grzeschik, M
   Handwerker, J
   Hauck, C
   Holler, H
   Junkermann, W
   Kalthoff, N
   Kiemle, C
   Klink, S
   Konig, M
   Krauss, L
   Long, CN
   Madonna, F
   Mobbs, S
   Neininger, B
   Pal, S
   Peters, G
   Pigeon, G
   Richard, E
   Rotach, MW
   Russchenberg, H
   Schwitalla, T
   Smith, V
   Steinacker, R
   Trentmann, J
   Turner, DD
   van Baelen, J
   Vogt, S
   Volkert, H
   Weckwerth, T
   Wernli, H
   Wieser, A
   Wirth, M
AF Wulfmeyer, Volker
   Behrendt, Andreas
   Kottmeier, Christoph
   Corsmeier, Ulrich
   Barthlott, Christian
   Craig, George C.
   Hagen, Martin
   Althausen, Dietrich
   Aoshima, Fumiko
   Arpagaus, Marco
   Bauer, Hans-Stefan
   Bennett, Lindsay
   Blyth, Alan
   Brandau, Christine
   Champollion, Cedric
   Crewell, Susanne
   Dick, Galina
   Di Girolamo, Paolo
   Dorninger, Manfred
   Dufournet, Yann
   Eigenmann, Rafael
   Engelmann, Ronny
   Flamant, Cyrille
   Foken, Thomas
   Gorgas, Theresa
   Grzeschik, Matthias
   Handwerker, Jan
   Hauck, Christian
   Hoeller, Hartmut
   Junkermann, Wolfgang
   Kalthoff, Norbert
   Kiemle, Christoph
   Klink, Stefan
   Koenig, Marianne
   Krauss, Liane
   Long, Charles N.
   Madonna, Fabio
   Mobbs, Stephen
   Neininger, Bruno
   Pal, Sandip
   Peters, Gerhard
   Pigeon, Gregoire
   Richard, Evelyne
   Rotach, Mathias W.
   Russchenberg, Herman
   Schwitalla, Thomas
   Smith, Victoria
   Steinacker, Reinhold
   Trentmann, Joerg
   Turner, David D.
   van Baelen, Joel
   Vogt, Siegfried
   Volkert, Hans
   Weckwerth, Tammy
   Wernli, Heini
   Wieser, Andreas
   Wirth, Martin
TI The Convective and Orographically-induced Precipitation Study (COPS):
   the scientific strategy, the field phase, and research highlights
SO QUARTERLY JOURNAL OF THE ROYAL METEOROLOGICAL SOCIETY
LA English
DT Article
DE convection; aerosol-cloud-precipitation microphysics; data assimilation;
   land-surface exchange; orography; quantitative precipitation
   forecasting; thermally induced flow; verification
ID DIFFERENTIAL ABSORPTION LIDAR; MESOSCALE ALPINE PROGRAM; LIQUID WATER
   PATH; MAP D-PHASE; COMPLEX TERRAIN; DEEP CONVECTION; BOUNDARY-LAYER;
   FUTURE PERFORMANCE; DIURNAL CYCLE; RAMAN LIDAR
AB Within the framework of the international field campaign COPS (Convective and Orographically-induced Precipitation Study), a large suite of state-of-the-art meteorological instrumentation was operated, partially combined for the first time. This includes networks of in situ and remote-sensing systems such as the Global Positioning System as well as a synergy of multi-wavelength passive and active remote-sensing instruments such as advanced radar and lidar systems. The COPS field phase was performed from 01 June to 31 August 2007 in a low-mountain area in southwestern Germany/eastern France covering the Vosges mountains, the Rhine valley and the Black Forest mountains. The collected data set covers the entire evolution of convective precipitation events in complex terrain from their initiation, to their development and mature phase until their decay. Eighteen Intensive Observation Periods with 37 operation days and eight additional Special Observation Periods were performed, providing a comprehensive data set covering different forcing conditions. In this article, an overview of the COPS scientific strategy, the field phase, and its first accomplishments is given. Highlights of the campaign are illustrated with several measurement examples. It is demonstrated that COPS research provides new insight into key processes leading to convection initiation and to the modification of precipitation by orography, in the improvement of quantitative precipitation forecasting by the assimilation of new observations, and in the performance of ensembles of convection-permitting models in complex terrain. Copyright (C) 2011 Royal Meteorological Society
C1 [Wulfmeyer, Volker; Behrendt, Andreas; Aoshima, Fumiko; Bauer, Hans-Stefan; Grzeschik, Matthias; Pal, Sandip; Schwitalla, Thomas] Univ Hohenheim, Inst Phys & Meteorol, D-70599 Stuttgart, Germany.
   [Kottmeier, Christoph; Corsmeier, Ulrich; Barthlott, Christian; Handwerker, Jan; Kalthoff, Norbert; Krauss, Liane; Vogt, Siegfried; Wieser, Andreas] KIT, Inst Meteorol & Climate Res, Karlsruhe, Germany.
   [Craig, George C.; Hagen, Martin; Hoeller, Hartmut; Kiemle, Christoph; Volkert, Hans; Wirth, Martin] IPA, Deutsch Zentrum Luft & Raumfahrt DLR, Oberpfaffenhofen, Germany.
   [Althausen, Dietrich; Engelmann, Ronny] Leibniz Inst Tropospher Res, Leipzig, Germany.
   [Arpagaus, Marco; Rotach, Mathias W.] MeteoSwiss, Zurich, Switzerland.
   [Bennett, Lindsay; Blyth, Alan; Mobbs, Stephen; Smith, Victoria] Univ Leeds, Sch Earth & Environm, Leeds LS2 9JT, W Yorkshire, England.
   [Brandau, Christine; Dufournet, Yann; Russchenberg, Herman] Delft Univ Technol, NL-2600 AA Delft, Netherlands.
   [Champollion, Cedric] Univ Montpellier 2, CNRS, F-34095 Montpellier 5, France.
   [Crewell, Susanne] Univ Cologne, Inst Geophys & Meteorol, D-5000 Cologne 41, Germany.
   [Dick, Galina] GFZ German Res Ctr Geosci, Helmholtz Ctr Potsdam, Potsdam, Germany.
   [Di Girolamo, Paolo] UNIBAS, DIFA, Potenza, Italy.
   [Dorninger, Manfred; Gorgas, Theresa; Steinacker, Reinhold] Univ Vienna, Dept Meteorol & Geophys, A-1010 Vienna, Austria.
   [Eigenmann, Rafael; Foken, Thomas] Univ Bayreuth, Dept Micrometeorol, D-95440 Bayreuth, Germany.
   [Flamant, Cyrille] CNRS UPMC UVSQ, Atmospheres Lab, Paris, France.
   [Hauck, Christian] Univ Fribourg, Dept Geosci, CH-1700 Fribourg, Switzerland.
   [Junkermann, Wolfgang] IMK IFU, KIT, Garmisch Partenkirchen, Germany.
   [Klink, Stefan; Trentmann, Joerg] German Meteorol Serv, Deutsch Wetterdienst, DWD, Offenbach, Germany.
   [Koenig, Marianne] EUMETSAT, Darmstadt, Germany.
   [Long, Charles N.] PNNL, Richland, WA USA.
   [Madonna, Fabio] CNR IMAA, Ist Metodol Anal Ambientale, Potenza, Italy.
   [Neininger, Bruno] METAIR AG, Hausen, Switzerland.
   [Peters, Gerhard] Univ Hamburg, Inst Meteorol, Hamburg, Germany.
   [Pigeon, Gregoire] Meteo France CNRS, CNRM GAME, Toulouse, France.
   [Richard, Evelyne] CNRS, Lab Aerol, Toulouse, France.
   [Richard, Evelyne] Univ Toulouse, Toulouse, France.
   [Turner, David D.] Univ Wisconsin, Dept Atmospher & Ocean Sci, Madison, WI 53706 USA.
   [van Baelen, Joel] Univ Clermont Ferrand, Lab Meteorol Phys, Clermont Ferrand, France.
   [Weckwerth, Tammy] NCAR, Boulder, CO USA.
   [Wernli, Heini] Swiss Fed Inst Technol, Inst Atmospher & Climate Sci, Zurich, Switzerland.
   [Grzeschik, Matthias] Water Earth Syst Sci Res Inst, Tubingen, Germany.
   [Rotach, Mathias W.] Univ Innsbruck, Inst Meteorol & Geophys, A-6020 Innsbruck, Austria.
RP Wulfmeyer, V (reprint author), Univ Hohenheim, Inst Phys & Meteorol, Garbenstr 30, D-70599 Stuttgart, Germany.
EM volker.wulfmeyer@uni-hohenheim.de
RI Russchenberg, Herman/D-9022-2015; champollion, cedric/J-6447-2015;
   Richard, Evelyne/G-9506-2011; Volkert, Hans/A-7041-2013; Barthlott,
   Christian/A-9552-2013; Kalthoff, Norbert/A-9576-2013; Kottmeier,
   Christoph/A-9553-2013; Wieser, Andreas/A-3533-2013; Corsmeier,
   Ulrich/B-2496-2013; Junkermann, Wolfgang/A-7416-2013; Trentmann,
   Jorg/D-9867-2013; Dick, Galina/B-1022-2013; Crewell,
   Susanne/O-1640-2013; Garmisch-Pa, Ifu/H-9902-2014; Pal,
   Sandip/I-7207-2012; Craig, George/D-2577-2015
OI champollion, cedric/0000-0001-5550-3252; Behrendt,
   Andreas/0000-0003-2719-4354; Junkermann, Wolfgang/0000-0002-7461-3024;
   Foken, Thomas/0000-0003-4562-9083; Volkert, Hans/0000-0003-1688-208X;
   Crewell, Susanne/0000-0003-1251-5805; Pal, Sandip/0000-0001-9497-9990;
   Craig, George/0000-0002-7431-8164
FU DFG [1167, WU 356/4-1, 4-2, 4-3, 9-1]; US ARM Programme; ANR
   [ANR-06-BLAN-0018-04]; CNRS/INSU; CNES; Meteo-France; UK NERC; Austrian
   Science Foundation (FWF) [P 19658-N10, P 20925-N10]
FX The COPS field phase received strong support by the DFG via the Priority
   Programme 1167 (grants WU 356/4-1, 4-2, 4-3, 9-1), the US ARM Programme,
   ANR (grant ANR-06-BLAN-0018-04: COPS/France), CNRS/INSU (LEFE/IDAO
   program), CNES and Meteo-France, the UK NERC, the Austrian Science
   Foundation (FWF) (grants P 19658-N10, P 20925-N10) and all institutions
   with which the coauthors are affiliated. The authors are grateful to
   INSU for the loan of the 'French' GPS station. EUFAR provided aircraft
   support, and EUMETSAT the MSG RSS. COPS was supported by WWRP by the
   endorsement as an RDP. COPS received substantial contributions of DWD,
   Meteo-France, and MeteoSwiss as well as ECMWF. Mission planning greatly
   profited from the forecasting skills of Jerome Pauthe, Julien
   Billault-Chaumartin, and Cedric Hertzog (Meteo-France with the Synergie
   platform), Marco Stoll (MeteoSwiss with the NINJO platform) as well as
   Pieter Groenemeijer, Christian Ehmann, Johannes Dahl, and Bernhard Muhr.
NR 92
TC 106
Z9 106
U1 4
U2 47
PU WILEY-BLACKWELL
PI HOBOKEN
PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA
SN 0035-9009
EI 1477-870X
J9 Q J ROY METEOR SOC
JI Q. J. R. Meteorol. Soc.
PD JAN
PY 2011
VL 137
SU 1
SI SI
BP 3
EP 30
DI 10.1002/qj.752
PG 28
WC Meteorology & Atmospheric Sciences
SC Meteorology & Atmospheric Sciences
GA 731UE
UT WOS:000288134100002
ER

PT J
AU Placzek, CJ
   Quade, J
   Patchett, PJ
AF Placzek, Christa J.
   Quade, Jay
   Patchett, P. Jonathan
TI Isotopic tracers of paleohydrologic change in large lakes of the
   Bolivian Altiplano
SO QUATERNARY RESEARCH
LA English
DT Article
DE Altiplano; Lake; Climate; North Atlantic; ENSO; Bolivia; Paleolakes;
   Strontium
ID CENTRAL ANDES; SOUTHERN-OSCILLATION; NORTHERN CHILE; ATMOSPHERIC
   CIRCULATION; CONVECTIVE CLOUDINESS; SR-87/SR-86 RATIOS; TROPICAL ANDES;
   CLIMATE-CHANGE; AMERICA; HISTORY
AB We have developed an (87)Sr/(86)Sr, (234)U/(238)U and delta(18)O data set from carbonates associated with late Quaternary paleolake cycles on the southern Bolivian Altiplano as a tool for tracking and understanding the causes of lake-level fluctuations. Distinctive groupings of (87)Sr/(86)Sr ratios are observed. Ratios are highest for the Ouki lake cycle (120-95 ka) at 0.70932, lowest for Coipasa lake cycle (12.8-11.4 ka) at 0.70853, and intermediate at 0.70881 to 0.70884 for the Salinas (95-80 ka), Inca Huasi (similar to 45 ka), Sajsi (24-20.5 ka), and Tauca (18.1-14.1 ka) lake cycles. These Sr ratios reflect variable contributions from the eastern and western Cordilleras. The Laca hydrologic divide exerts a primary influence on modern and paleolake (87)Sr/(86)Sr ratios; waters show higher (87)Sr/(86)Sr ratios north of this divide. Most lake cycles were sustained by slightly more rainfall north of this divide but with minimal input from Lake Titicaca. The Coipasa lake cycle appears to have been sustained mainly by rainfall south of this divide. In contrast, the Ouki lake cycle was an expansive lake, deepest in the northern (Poopo) basin, and spilling southward. These results indicate that regional variability in central Andean wet events can be reconstructed using geochemical patterns from this lake system. Published by Elsevier Inc. on behalf of University of Washington.
C1 [Placzek, Christa J.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA.
   [Quade, Jay; Patchett, P. Jonathan] Univ Arizona, Dept Geosci, Tucson, AZ 85721 USA.
RP Placzek, CJ (reprint author), Los Alamos Natl Lab, MS-J514, Los Alamos, NM 87545 USA.
EM cplaczek@lanl.gov
RI James Cook University, TESS/B-8171-2012
FU G.T. Seaborg foundation;  [NSF-EAR-0207850]
FX We thank Sohrab Tawakholi and Servicio Nacional de Geologia y Mineria
   (SERGEOMIN) for field logistical support; N. English and J. Mendez for
   field assistance; M. Ducea and A. Reynolds for assistance in the
   laboratory; and Julio Betancourt for extensive discussions. This work
   was supported by NSF-EAR-0207850 to J. Quade and P.J. Patchett. C.
   Placzek is supported by the G.T. Seaborg foundation.
NR 48
TC 21
Z9 21
U1 1
U2 17
PU ACADEMIC PRESS INC ELSEVIER SCIENCE
PI SAN DIEGO
PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA
SN 0033-5894
J9 QUATERNARY RES
JI Quat. Res.
PD JAN
PY 2011
VL 75
IS 1
BP 231
EP 244
DI 10.1016/j.yqres.2010.08.004
PG 14
WC Geography, Physical; Geosciences, Multidisciplinary
SC Physical Geography; Geology
GA 713FR
UT WOS:000286720900024
ER

PT J
AU Manger, RP
AF Manger, R. P.
TI A GENERIC BIOKINETIC MODEL FOR CARBON-14
SO RADIATION PROTECTION DOSIMETRY
LA English
DT Article
ID ORGANICALLY BOUND TRITIUM; BIOCHEMICAL-BASED MODEL; BREATH TESTS;
   METABOLISM; DOSIMETRY; PHARMACOKINETICS; CHILDREN; UREA; FAT
AB The generic biokinetic model currently recommended by the International Commission on Radiological Protection (ICRP) for the treatment of systemic radiocarbon assumes uniform distribution of activity in tissues and a biological half-time of 40 d. This model is intended to generate cautiously high estimates of dose per unit intake of C-14 and, in fact, generally predicts a much higher effective dose than systemic models that have been developed on the basis of biokinetic studies of specific carbon compounds. The simplistic model formulation precludes its application as a bioassay model or adjustment to fit case-specific bioassay data. This paper proposes a new generic biokinetic model for systemic radiocarbon that is less conservative than the current ICRP model but maintains sufficient conservatism to overestimate the effective dose coefficients generated by most radiocarbon-compound-specific models. The proposed model includes two systemic pools with different biological half-times representing an initial systemic form of absorbed radiocarbon, a submodel describing the behaviour of labelled carbon dioxide produced in vivo, and three excretion pathways: breath, urine and faeces. Generic excretion rates along each path are based on multi-phase excretion curves observed in experimental studies of radiocarbons. The generic model structure is designed so that the user may adjust the level of dosimetric conservatism to fit the information at hand and may adjust parameter values for consistency with subject-specific or site-specific bioassay data.
C1 Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA.
RP Manger, RP (reprint author), Oak Ridge Natl Lab, 1060 Commerce Pk, Oak Ridge, TN 37831 USA.
EM mangerrp@ornl.gov
FU Office of Radiation and Indoor Air, US Environmental Protection Agency
   (EPA), under DOE [1824-S581-A1]; US Department of Energy, Office of
   Science, Biological and Environmental Research (BER); US Department of
   Energy [DE-AC05-00OR22725]; US Government [DE-AC05-00OR22725]
FX This work was sponsored by the Office of Radiation and Indoor Air, US
   Environmental Protection Agency (EPA), under Interagency Agreement DOE
   No. 1824-S581-A1, performed at Oak Ridge National Laboratory (ORNL), and
   suported by the US Department of Energy, Office of Science, Biological
   and Environmental Research (BER) programs. ORNL, is managed by
   UT-Battelle, LLC, for the US Department of Energy under contract
   DE-AC05-00OR22725. The submitted manuscript has been authored by a
   contractor of the US Government under contract DE-AC05-00OR22725.
   Accordingly, the US Goverment retains a nonexclusive, royalty-free
   license to publish or reproduce the published form of this contribution,
   or allow others to do so, for US Government purpose.
NR 42
TC 3
Z9 3
U1 0
U2 1
PU OXFORD UNIV PRESS
PI OXFORD
PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND
SN 0144-8420
J9 RADIAT PROT DOSIM
JI Radiat. Prot. Dosim.
PD JAN
PY 2011
VL 143
IS 1
BP 42
EP 51
DI 10.1093/rpd/ncq332
PG 10
WC Environmental Sciences; Public, Environmental & Occupational Health;
   Nuclear Science & Technology; Radiology, Nuclear Medicine & Medical
   Imaging
SC Environmental Sciences & Ecology; Public, Environmental & Occupational
   Health; Nuclear Science & Technology; Radiology, Nuclear Medicine &
   Medical Imaging
GA 721XT
UT WOS:000287391800008
PM 21075764
ER

PT J
AU Miller, JH
   Suleiman, A
   Chrisler, WB
   Sowa, MB
AF Miller, John H.
   Suleiman, Atef
   Chrisler, William B.
   Sowa, Marianne B.
TI Simulation of Electron-Beam Irradiation of Skin Tissue Model
SO RADIATION RESEARCH
LA English
DT Article
ID LIQUID WATER; RADIATION; MICROBEAM
AB Monte Carlo simulation of electrons stopping in liquid water was used to model the penetration and quality of electron-beam irradiation incident on the full-thickness EpiDerm (TM) skin model (EpiDermFT (TM) MatTek, Ashland, VA). This 3D tissue model has a fully developed basement membrane separating an epidermal layer of keratinocytes in various stages of differentiation from a dermal layer of fibroblasts embedded in collagen. The simulations were motivated by a desire to selectively expose the epidermal layer to low-linear energy transfer (LET) radiation in the presence of a nonirradiated dermal layer. The variable-energy electron microbeam at the Pacific Northwest National Laboratory (PNNL) was used as a model of device characteristics and irradiation geometry. At the highest beam energy available (90 keV), we estimate that no more than a few percent of the beam energy will be deposited in the dermal layer. Energy deposition spectra were calculated for 10-mu m-thick layers near the 10th, 50th and 90th percentiles of penetration by the 90 keV electron beam. Bimodal spectra showed an increasing component of "stoppers" with increasing depth, which increases the probability of large energy deposition events. Nevertheless, screening by tissue above the layer of interest is the main factor determining energy deposited at a given depth. (C) 2011 by Radiation Research Society
C1 [Miller, John H.] WSU TC, EE CS, Richland, WA 99354 USA.
   [Chrisler, William B.; Sowa, Marianne B.] Pacific NW Natl Lab, Richland, WA 99354 USA.
RP Miller, JH (reprint author), WSU TC, EE CS, 2710 Univ Dr, Richland, WA 99354 USA.
EM jhmiller@tricity.wsu.edu
FU U.S. Department of Energy [DE-AC05-76RLO1830]
FX This work was supported by the Biological and Environmental Research
   Program (BER), U.S. Department of Energy under contract
   DE-AC05-76RLO1830 (JHM and MBS).
NR 14
TC 3
Z9 3
U1 0
U2 5
PU RADIATION RESEARCH SOC
PI LAWRENCE
PA 810 E TENTH STREET, LAWRENCE, KS 66044 USA
SN 0033-7587
J9 RADIAT RES
JI Radiat. Res.
PD JAN
PY 2011
VL 175
IS 1
BP 113
EP 118
DI 10.1667/RR2339.1
PG 6
WC Biology; Biophysics; Radiology, Nuclear Medicine & Medical Imaging
SC Life Sciences & Biomedicine - Other Topics; Biophysics; Radiology,
   Nuclear Medicine & Medical Imaging
GA 701XP
UT WOS:000285858800013
PM 21175353
ER

PT S
AU Brizard, AJ
   Tracy, ER
   Johnston, D
   Kaufman, AN
   Richardson, AS
   Zobin, N
AF Brizard, A. J.
   Tracy, E. R.
   Johnston, D.
   Kaufman, A. N.
   Richardson, A. S.
   Zobin, N.
BE Phillips, CK
   Wilson, JR
TI Iterated multidimensional wave conversion
SO RADIO FREQUENCY POWER IN PLASMAS: PROCEEDINGS OF THE 19TH TOPICAL
   CONFERENCE
SE AIP Conference Proceedings
LA English
DT Proceedings Paper
CT 19th Topical Conference on Radio Frequency Power in Plasmas/US-Japan
   Workshop on RF Physics
CY JUN 01-03, 2011
CL Newport, RI
SP Princeton Plasma Phys Lab, Amer Phys Soc (APS)
DE mode conversion; tokamak
ID MODE CONVERSION
AB Mode conversion can occur repeatedly in a two-dimensional cavity (e.g., the poloidal cross section of an axisymmetric tokamak). We report on two novel concepts that allow for a complete and global visualization of the ray evolution under iterated conversions. First, iterated conversion is discussed in terms of ray-induced maps from the two-dimensional conversion surface to itself (which can be visualized in terms of three-dimensional rooms). Second, the two-dimensional conversion surface is shown to possess a symplectic structure derived from Dirac constraints associated with the two dispersion surfaces of the interacting waves.
C1 [Brizard, A. J.] St Michaels Coll, Dept Phys, Colchester, VT 05439 USA.
   [Tracy, E. R.; Johnston, D.] Coll William & Mary, Dept Phys, Williamsburg, VA 23187 USA.
   [Kaufman, A. N.] Univ Calif Berkeley, Dept Phys, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA.
   [Richardson, A. S.] LANL, Los Alamos, NM 87545 USA.
   [Zobin, N.] Coll William & Mary, Dept Math, Williamsburg, VA 23187 USA.
RP Brizard, AJ (reprint author), St Michaels Coll, Dept Phys, Colchester, VT 05439 USA.
OI Brizard, Alain/0000-0002-0192-6273
NR 7
TC 0
Z9 0
U1 0
U2 1
PU AMER INST PHYSICS
PI MELVILLE
PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA
SN 0094-243X
BN 978-0-7354-0978-1
J9 AIP CONF PROC
PY 2011
VL 1406
DI 10.1063/1.3664982
PG 4
WC Physics, Fluids & Plasmas
SC Physics
GA BZB60
UT WOS:000301041300066
ER

PT S
AU Jaeger, EF
   Berry, LA
   Green, DL
   Smithe, DN
AF Jaeger, E. F.
   Berry, L. A.
   Green, D. L.
   Smithe, D. N.
CA RF SciDAC Team
BE Phillips, CK
   Wilson, JR
TI First Order Corrections to the Plasma Conductivity for Wave Heating
   Simulations with AORSA
SO RADIO FREQUENCY POWER IN PLASMAS: PROCEEDINGS OF THE 19TH TOPICAL
   CONFERENCE
SE AIP Conference Proceedings
LA English
DT Proceedings Paper
CT 19th Topical Conference on Radio Frequency Power in Plasmas/US-Japan
   Workshop on RF Physics
CY JUN 01-03, 2011
CL Newport, RI
SP Princeton Plasma Phys Lab, Amer Phys Soc (APS)
DE Full-wave; ICRF heating; Fokker-Planck; plasma simulation
AB Two dimensional wave heating simulations with AORSA are generalized to include first order corrections to the plasma conductivity proportional to gradients in density, temperature, and magnetic field. Results for Maxwellian plasmas show that these corrections are significant when mode-converted electrostatic waves propagate in regions of strong density and temperature gradients.
C1 [Jaeger, E. F.] XCEL Engn Inc, Oak Ridge, TN 37830 USA.
   [Berry, L. A.; Green, D. L.] Oak Ridge Natl Lab, POB 2008, Oak Ridge, TN 37831 USA.
   [Smithe, D. N.] Tech X Corp, Boulder, CO 80303 USA.
RP Jaeger, EF (reprint author), XCEL Engn Inc, Oak Ridge, TN 37830 USA.
FU SciDAC; Oak Ridge National Laboratory; Office of Science of the U.S.
   Department of Energy [DE-AC05-00OR22725, DE-AC02-05CH11231]; National
   Energy Research Scientific Computing Center
FX This work was sponsored by SciDAC and the Oak Ridge National Laboratory,
   managed by UT-Battelle, LLC, and used resources of the National Center
   for Computational Sciences at Oak Ridge National Laboratory, supported
   by the Office of Science of the U.S. Department of Energy under Contract
   No. DE-AC05-00OR22725, and resources of the National Energy Research
   Scientific Computing Center, supported by the Office of Science of the
   U.S. Department of Energy under Contract No. DE-AC02-05CH11231.
NR 5
TC 1
Z9 1
U1 0
U2 0
PU AMER INST PHYSICS
PI MELVILLE
PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA
SN 0094-243X
BN 978-0-7354-0978-1
J9 AIP CONF PROC
PY 2011
VL 1406
DI 10.1063/1.3664999
PG 4
WC Physics, Fluids & Plasmas
SC Physics
GA BZB60
UT WOS:000301041300083
ER

PT J
AU Bryan, SA
   Levitskaia, TG
   Johnsen, AM
   Orton, CR
   Peterson, JM
AF Bryan, S. A.
   Levitskaia, T. G.
   Johnsen, A. M.
   Orton, C. R.
   Peterson, J. M.
TI Spectroscopic monitoring of spent nuclear fuel reprocessing streams: an
   evaluation of spent fuel solutions via Raman, visible, and near-infrared
   spectroscopy
SO RADIOCHIMICA ACTA
LA English
DT Article
ID CATION-CATION COMPLEXES; AQUEOUS PERCHLORATE SOLUTIONS; LEAST-SQUARES
   REGRESSION; ABSORPTION-SPECTRA; PENTAVALENT ACTINIDES; ACID-SOLUTIONS;
   NITRIC-ACID; STABILITY-CONSTANTS; NITRATE-WATER; PUREX PROCESS
AB The potential of using optical spectroscopic techniques, such as Raman and visible/near infrared (Vis/NIR), for on-line process control and special nuclear materials accountability applications at a spent nuclear fuel reprocessing facility was evaluated. The availability of on-line, real-time techniques that directly measure process concentrations of nuclear materials will enhance the performance and proliferation resistance of the solvent extraction processes. Further, on-line monitoring of radiochemical streams will also improve reprocessing plant operation and safety. This paper reviews the current state of development of the spectroscopic on-line monitoring techniques for such solutions. To further examine the applicability of optical spectroscopy for this application, segments of a spent nuclear fuel, with approximate burn-up values of 70 MW d/kg M, were dissolved in concentrated nitric acid and adjusted to varying final concentrations of HNO(3). The resulting spent fuel solutions were batch-contacted with tributyl phosphate/n-dodecane organic solvent. The feed and equilibrium aqueous and loaded organic solutions were subjected to optical measurements. The obtained spectra showed the presence of quantifiable Raman bands due to NO(3)(-) and UO(2)(2+) and Vis/NIR bands due to multiple species of Pu(IV), Pu(VI), Np(V), the Np(V)U(VI) cation cation complex, and Nd(III) in fuel solutions. This result justifies spectroscopic techniques as a promising methodology for monitoring spent fuel processing solutions in real-time. The fuel solution was quantitatively evaluated based on spectroscopic measurements and was compared to inductively coupled plasma-mass spectroscopy analysis and Oak Ridge Isotope Generator (ORIGEN)-based estimates.
C1 [Bryan, S. A.; Levitskaia, T. G.; Johnsen, A. M.; Orton, C. R.; Peterson, J. M.] Pacific NW Natl Lab, Richland, WA 99352 USA.
RP Bryan, SA (reprint author), Pacific NW Natl Lab, POB 999, Richland, WA 99352 USA.
EM Sam.Bryan@pnnl.gov
RI Bryan, Samuel/D-5457-2015
OI Bryan, Samuel/0000-0001-5664-3249
FU Battelle [DE-AC05-76RL01830]; DOE; Office of Safeguards [NA-243];
   Sustainable Nuclear Power Initiative (Laboratory Directed Research and
   Development); FCRD-NE
FX Pacific Northwest National Laboratory (PNNL) is operated for the U.S.
   Department of Energy (DOE) by Battelle under Contract DE-AC05-76RL01830.
   This work was funded by DOE through the Fuel Cycle Research and
   Development Program (FCRD-NE), the Office of Safeguards (NA-243), and
   the Sustainable Nuclear Power Initiative Program (Laboratory Directed
   Research and Development). Funding from FCRD-NE for Postdoctoral
   Research Associate (A. M. Johnsen) is greatly appreciated. We thank
   Chuck Z. Soderquist and Eric T. Clayton for assisting in fuel
   dissolution, sample preparation, and analytical services within the
   Radiochemical Processing Laboratory, PNNL.
NR 57
TC 10
Z9 12
U1 1
U2 36
PU OLDENBOURG VERLAG
PI MUNICH
PA LEKTORAT MINT, POSTFACH 80 13 60, D-81613 MUNICH, GERMANY
SN 0033-8230
J9 RADIOCHIM ACTA
JI Radiochim. Acta
PY 2011
VL 99
IS 9
BP 563
EP 571
DI 10.1524/ract.2011.1865
PG 9
WC Chemistry, Inorganic & Nuclear; Nuclear Science & Technology
SC Chemistry; Nuclear Science & Technology
GA 818XI
UT WOS:000294789600005
ER

PT J
AU Medvedev, DG
   Mausner, LF
   Srivastava, SC
AF Medvedev, D. G.
   Mausner, L. F.
   Srivastava, S. C.
TI Irradiation of strontium chloride targets at proton energies above 35
   MeV to produce PET radioisotope Y-86
SO RADIOCHIMICA ACTA
LA English
DT Article
DE Yttrium-86; Yttrium-90; PET nuclide; Intermediate energy reaction;
   Chemical separation
ID POSITRON-EMISSION-TOMOGRAPHY; CARRIER-ADDED Y-86; MONOCLONAL-ANTIBODIES;
   YTTRIUM-86; SEPARATION; BIODISTRIBUTION; PURIFICATION; CYCLOTRON; SR;
   RADIOYTTRIUM
AB Proton irradiation of natural and enriched SrCl(2) targets was used to produce PET radioisotope (86)Y. The proton energy was degraded from the incident 117.8 MeV to induce the (88)Sr(p, 3n) reaction. For the irradiation three pellets made of (nat)SrCl(2) (6.61 and 74.49 g) and (88)SrCl(2) (5.02 g) were pressed and individually encapsulated in stainless steel target bodies. The two smaller targets were irradiated for 0.5-1 h at the energy similar to 46 -> 37 MeV to take advantage of the peak in the excitation function of the (88)Sr(p, 3n) reaction. The larger target was irradiated at 66.4 -> 44.6 MeV. The irradiated pellets were chemically processed to selectively separate 86Y radioisotope using Eichrom DGA (N,N,N',N ''-tetra-n-octyldiglycolamide) resin. The production yields of (86)Y were determined to be 10-13 mCi/mu Ah. Coproduction of (87m)Y in the final product was 34% for (nat)SrCl(2) and 54% for (88)SrCl(2) target. The chemical separation yield of yttrium reached 88-92%. The developed chemical procedure allows for the same day processing and shipment of the isotope to users.
C1 [Medvedev, D. G.; Mausner, L. F.; Srivastava, S. C.] Brookhaven Natl Lab, Collider Accelerator Dept, Upton, NY 11973 USA.
RP Medvedev, DG (reprint author), Brookhaven Natl Lab, Collider Accelerator Dept, Upton, NY 11973 USA.
EM dmevede@bnl.gov
FU US Department of Energy [DE-AC02-98CH10886]
FX This manuscript has been authored by employees of Brookhaven Science
   Associates, LLC under Contract No. DE-AC02-98CH10886 with the US
   Department of Energy. The publisher by accepting the manuscript for
   publication acknowledges that the United States Government retains a
   non-exclusive, paid-up, irrevocable, world-wide license to publish or
   reproduce the published form of this manuscript, or allow others to do
   so, for United States Government purposes.
NR 30
TC 8
Z9 8
U1 0
U2 5
PU OLDENBOURG VERLAG
PI MUNICH
PA LEKTORAT MINT, POSTFACH 80 13 60, D-81613 MUNICH, GERMANY
SN 0033-8230
J9 RADIOCHIM ACTA
JI Radiochim. Acta
PY 2011
VL 99
IS 12
BP 755
EP 761
DI 10.1524/ract.2011.1880
PG 7
WC Chemistry, Inorganic & Nuclear; Nuclear Science & Technology
SC Chemistry; Nuclear Science & Technology
GA 881JA
UT WOS:000299478300001
ER

PT J
AU Holliday, K
   Hartmann, T
   Cerefice, G
   Czerwinski, K
AF Holliday, K.
   Hartmann, T.
   Cerefice, G.
   Czerwinski, K.
TI Environmental behavior of ZrO2-MgO ceramics containing UO2
SO RADIOCHIMICA ACTA
LA English
DT Article
DE Zirconia; Magnesium oxide; Inert matrix; Dissolution; Waste form
ID INERT MATRIX FUEL; PRESSURIZED-WATER REACTORS; PLUTONIUM DISPOSITION;
   MGO-ZRO2 CERAMICS; THORIA FUELS; FABRICATION; WASTE
AB In this study a ZrO2-MgO inert matrix fuel containing UO2 (a PuO2 homolog) and Er2O3 (burnable poison) was evaluated under environmental conditions to assess its performance as a waste form should a direct disposal scheme be adopted. A Soxhlet degradation study was used to assess the durability of the ceramic in contact with water for 2000 h over a range of ZrO2 to MgO ratios. This quantified the amount of ZrO2 required to stabilize the material against degradation. A pulse flow dissolution study was used to investigate the stability of the material in aqueous environments relevant to a repository. Although the MgO phase was dissolved, the material was found to retain Zr, U, and Er oxides while immersed in brine, silicate-bicarbonate solution, or deionized water for 3700 h. Aqueous media with a high level of silicate formed a Mg2SiO4 phase at the surface, which retarded further degradation of the material. Brine was found to be the most aggressive solution in altering the material. The data provides an evaluation of the mixed inert matrix behavior under a range of potential repository conditions.
C1 [Holliday, K.; Hartmann, T.; Cerefice, G.; Czerwinski, K.] Univ Nevada, Radiochem Grp, Las Vegas, NV 89154 USA.
   [Hartmann, T.] Idaho Natl Lab, Idaho Falls, ID 83415 USA.
RP Holliday, K (reprint author), Univ Nevada, Radiochem Grp, Las Vegas, NV 89154 USA.
EM holliday.kiel@gmail.com
NR 24
TC 2
Z9 2
U1 1
U2 7
PU OLDENBOURG VERLAG
PI MUNICH
PA LEKTORAT MINT, POSTFACH 80 13 60, D-81613 MUNICH, GERMANY
SN 0033-8230
J9 RADIOCHIM ACTA
JI Radiochim. Acta
PY 2011
VL 99
IS 12
BP 799
EP 806
DI 10.1524/ract.2011.1884
PG 8
WC Chemistry, Inorganic & Nuclear; Nuclear Science & Technology
SC Chemistry; Nuclear Science & Technology
GA 881JA
UT WOS:000299478300007
ER

PT S
AU Schultz, PH
   Crawford, DA
AF Schultz, Peter H.
   Crawford, David A.
BE Ambrose, WA
   Williams, DA
TI Origin of nearside structural and geochemical anomalies on the Moon
SO RECENT ADVANCES AND CURRENT RESEARCH ISSUES IN LUNAR STRATIGRAPHY
SE Geological Society of America Special Papers
LA English
DT Article; Book Chapter
ID POLE-AITKEN BASIN; LUNAR PROSPECTOR; OBLIQUE IMPACTS; GRAVITY-FIELD;
   SURFACE; PROJECTILE; CRATERS; CRUST
AB Mare basalts cover much of the Earth-facing side of the Moon. The underlying cause for this distribution has been attributed to an ancient nearside megabasin, asymmetric accretion, and differential tidal effects. While each hypothesis is plausible, the hypothesis for a megabasin also accounts for a subconcentric and radial system of graben and ridges that centers on a region southwest of Imbrium basin. Moreover, such a nearside megabasin could account for the distribution of nearside geochemical anomalies related to localized igneous intrusions. The farside South Pole-Aitken basin, however, is a well-established impact megabasin exceeding 2200 km in diameter. Here, we propose an oblique collision scenario for this basin on the farside that would have created the initial conditions for localized deep-seated and long-lasting weaknesses on the nearside. Laboratory and computational experiments demonstrate that a large oblique collision generates asymmetric shock waves that converge in a region offset from the basin-center antipode. The resulting damage would have provided pathways for deep magma to reach shallow reservoirs.
C1 [Schultz, Peter H.] Brown Univ, Dept Geol Sci, Providence, RI 02912 USA.
   [Crawford, David A.] Sandia Natl Labs, Albuquerque, NM 87185 USA.
RP Schultz, PH (reprint author), Brown Univ, Dept Geol Sci, Providence, RI 02912 USA.
EM Peter_Schultz@Brown.edu
NR 60
TC 7
Z9 7
U1 3
U2 4
PU GEOLOGICAL SOC AMER INC
PI BOULDER
PA 3300 PENROSE PL, PO BOX 9140, BOULDER, CO 80301 USA
SN 0072-1077
BN 978-0-8137-2477-5
J9 GEOL SOC AM SPEC PAP
PY 2011
VL 477
BP 141
EP 159
DI 10.1130/2011.2477(07)
D2 10.1130/9780813724775
PG 19
WC Astronomy & Astrophysics; Geology
SC Astronomy & Astrophysics; Geology
GA BWN51
UT WOS:000294291300008
ER

PT S
AU Bower, W
AF Bower, Ward
BE Dhere, NG
   Wohlgemuth, JH
   Lynn, KW
TI Solar Energy Grid Integration Systems (SEGIS) Adding functionality while
   maintaining reliability and economics
SO RELIABILITY OF PHOTOVOLTAIC CELLS, MODULES, COMPONENTS, AND SYSTEMS IV
SE Proceedings of SPIE
LA English
DT Proceedings Paper
CT Conference on Reliability of Photovoltaic Cells, Modules, Components and
   Systems IV
CY AUG 22-25, 2011
CL San Diego, CA
SP SPIE
DE SEGIS; inverter; PV systems; smart grid; interconnect; VAr support;
   communications; energy management
AB An overview of the activities and progress made during the US DOE Solar Energy Grid Integration Systems (SEGIS) solicitation, while maintaining reliability and economics is provided. The SEGIS R&D opened pathways for interconnecting PV systems to intelligent utility grids and micro-grids of the future. In addition to new capabilities are "value added" features. The new hardware designs resulted in smaller, less material-intensive products that are being viewed by utilities as enabling dispatchable generation and not just unpredictable negative loads. The technical solutions enable "advanced integrated system" concepts and "smart grid" processes to move forward in a faster and focused manner. The advanced integrated inverters/controllers can now incorporate energy management functionality, intelligent electrical grid support features and a multiplicity of communication technologies. Portals for energy flow and two-way communications have been implemented. SEGIS hardware was developed for the utility grid of today, which was designed for one-way power flow, for intermediate grid scenarios, AND for the grid of tomorrow, which will seamlessly accommodate managed two-way power flows as required by large-scale deployment of solar and other distributed generation. The SEGIS hardware and control developed for today meets existing standards and codes AND provides for future connections to a "smart grid" mode that enables utility control and optimized performance.
C1 Sandia Natl Labs, Albuquerque, NM 87185 USA.
RP Bower, W (reprint author), Sandia Natl Labs, MS0734, Albuquerque, NM 87185 USA.
EM wibower@sandia.gov
NR 8
TC 0
Z9 0
U1 0
U2 2
PU SPIE-INT SOC OPTICAL ENGINEERING
PI BELLINGHAM
PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA
SN 0277-786X
BN 978-0-8194-8722-3
J9 PROC SPIE
PY 2011
VL 8112
AR 811202
DI 10.1117/12.915598
PG 6
WC Energy & Fuels; Engineering, Electrical & Electronic; Optics
SC Energy & Fuels; Engineering; Optics
GA BBA29
UT WOS:000306290300002
ER

PT S
AU Kassianov, E
   Berg, LK
AF Kassianov, Evgueni
   Berg, Larry K.
BE Kassianov, EI
   Comeron, A
   Picard, RH
   Schafer, K
TI Multi-Summer Climatology of Cumuli at SGP site: Vertical Structure
SO REMOTE SENSING OF CLOUDS AND THE ATMOSPHERE XVI
SE Proceedings of SPIE
LA English
DT Proceedings Paper
CT Conference on Remote Sensing of Clouds and the Atmosphere XVI
CY SEP 21-22, 2011
CL Prague, CZECH REPUBLIC
SP SPIE
DE Fair-weather cumuli; cloud macroscale properties; cloud radiative
   forcing; ground-based observations
ID CLOUDS
AB We perform a case study to estimate the impact of the vertical distribution of cloud fraction on the normalized cloud radiative forcing (CRF) using the decade-long (2000-2009) high resolution dataset of cloud macrophysical and radiative properties. This dataset is developed for fair-weather cumuli (FWC) observed at the U.S. Department of Energy's Atmospheric Radiation Measurement (ARM) Southern Great Plains (SGP) site. The design of the case study removes effects associated with non-cloud factors, such as the diurnal changes of aerosol loading and solar zenith angle. The results of the case study suggest that this impact of the vertical structure can be substantial. Therefore, taking into account the vertical distribution of clouds would be beneficial for more comprehensive parameterizations aimed to portray the complex interactions between clouds and radiation more accurately.
C1 [Kassianov, Evgueni; Berg, Larry K.] Pacific NW Natl Lab, Richland, WA 99352 USA.
RP Kassianov, E (reprint author), Pacific NW Natl Lab, Richland, WA 99352 USA.
EM Evgueni.Kassianov@pnl.gov
RI Berg, Larry/A-7468-2016
OI Berg, Larry/0000-0002-3362-9492
NR 10
TC 0
Z9 0
U1 1
U2 2
PU SPIE-INT SOC OPTICAL ENGINEERING
PI BELLINGHAM
PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA
SN 0277-786X
BN 978-0-81948-804-6
J9 PROC SPIE
PY 2011
VL 8177
AR 81770T
DI 10.1117/12.897408
PG 6
WC Meteorology & Atmospheric Sciences; Remote Sensing
SC Meteorology & Atmospheric Sciences; Remote Sensing
GA BYA81
UT WOS:000297789000027
ER

PT S
AU Kassianov, E
   Chand, D
   Wang, MH
AF Kassianov, Evgueni
   Chand, Duli
   Wang, Minghuai
BE Kassianov, EI
   Comeron, A
   Picard, RH
   Schafer, K
TI Assessment of MODIS Aerosol Optical Depth over Oceans using 1-year Data
   from Maritime Aerosol Network
SO REMOTE SENSING OF CLOUDS AND THE ATMOSPHERE XVI
SE Proceedings of SPIE
LA English
DT Proceedings Paper
CT Conference on Remote Sensing of Clouds and the Atmosphere XVI
CY SEP 21-22, 2011
CL Prague, CZECH REPUBLIC
SP SPIE
DE Aerosol optical depth; marine environment; ship- and satellite-based
   observations
ID MODEL
AB We apply recent (2009-2010) level 2.0 MAN-based AODs for assessing those from two MODIS sensors aboard Terra and Aqua satellites with morning and afternoon equatorial crossing times, respectively. To compare correctly the MAN-and MODIS-based AODs (550 nm), considerable attention is given to match ship tracks and satellite overpasses both temporally (within +/- 1.5h) and spatially (within 10 km). Overall, analysis of collocated and coincident satellite and shipboard data reveals capabilities of two MODIS sensors to capture the strong spatial and temporal variations of AOD quite well, although a better agreement between the MAN-and MODIS-based AODs is observed for Aqua instrument. Our results further highlight the importance of unique MAN AODs for assessment of over-ocean satellite retrievals.
C1 [Kassianov, Evgueni; Chand, Duli; Wang, Minghuai] Pacific NW Natl Lab, Richland, WA 99352 USA.
RP Kassianov, E (reprint author), Pacific NW Natl Lab, Richland, WA 99352 USA.
EM Evgueni.Kassianov@pnl.gov
RI Wang, Minghuai/E-5390-2011
OI Wang, Minghuai/0000-0002-9179-228X
NR 9
TC 0
Z9 0
U1 0
U2 0
PU SPIE-INT SOC OPTICAL ENGINEERING
PI BELLINGHAM
PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA
SN 0277-786X
BN 978-0-81948-804-6
J9 PROC SPIE
PY 2011
VL 8177
AR 81770K
DI 10.1117/12.897410
PG 6
WC Meteorology & Atmospheric Sciences; Remote Sensing
SC Meteorology & Atmospheric Sciences; Remote Sensing
GA BYA81
UT WOS:000297789000019
ER

PT S
AU Kassianov, E
   Barnard, J
   Pekour, M
   Flynn, C
   Ferrare, R
   Hostetler, C
   Hair, J
   Jobson, BT
AF Kassianov, Evgueni
   Barnard, James
   Pekour, Mikhail
   Flynn, Connor
   Ferrare, Richard
   Hostetler, Chris
   Hair, John
   Jobson, Bertram T.
BE Kassianov, EI
   Comeron, A
   Picard, RH
   Schafer, K
TI Remote Sensing of Aerosol Properties during CARES
SO REMOTE SENSING OF CLOUDS AND THE ATMOSPHERE XVI
SE Proceedings of SPIE
LA English
DT Proceedings Paper
CT Conference on Remote Sensing of Clouds and the Atmosphere XVI
CY SEP 21-22, 2011
CL Prague, CZECH REPUBLIC
SP SPIE
DE Aerosol microphysical and optical properties; aerosol remote sensing; in
   situ measurements; radiative transfer calculations
AB One month of MFRSR data collected at two sites in the central California (USA) region during the CARES campaign are processed and the MFRSR-derived AODs at 500 nm wavelength are compared with available AODs provided by AERONET measurements. We find that the MFRSR and AERONET AODs are small (similar to 0.05) and comparable. A reasonable quantitative agreement between column aerosol size distributions (up to 2 mu m) from the MFRSR and AERONET retrievals is illustrated as well. Analysis of the retrieved (MFRSR and AERONET) and in situ measured aerosol size distributions suggests that the contribution of the coarse mode to aerosol optical properties is substantial for several days. The results of a radiative closure experiment performed for the two sites and one-month period show a favorable agreement between the calculated and measured broadband downwelling irradiances (bias does not exceed about 3 Wm(-2)), and thus imply that the MFRSR-derived aerosol optical properties are reasonable.
C1 [Kassianov, Evgueni; Barnard, James; Pekour, Mikhail; Flynn, Connor] Pacific NW Natl Lab, Richland, WA 99352 USA.
RP Kassianov, E (reprint author), Pacific NW Natl Lab, Richland, WA 99352 USA.
EM Evgueni.Kassianov@pnl.gov
OI Jobson, Bertram/0000-0003-1812-9745
NR 8
TC 1
Z9 1
U1 0
U2 3
PU SPIE-INT SOC OPTICAL ENGINEERING
PI BELLINGHAM
PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA
SN 0277-786X
BN 978-0-81948-804-6
J9 PROC SPIE
PY 2011
VL 8177
AR 81770J
DI 10.1117/12.897407
PG 6
WC Meteorology & Atmospheric Sciences; Remote Sensing
SC Meteorology & Atmospheric Sciences; Remote Sensing
GA BYA81
UT WOS:000297789000018
ER

PT B
AU Peterson, K
   Sulsky, D
AF Peterson, K.
   Sulsky, D.
BE Tang, DL
TI Evaluating Sea Ice Deformation in the Beaufort Sea Using a Kinematic
   Crack Algorithm with RGPS Data
SO REMOTE SENSING OF THE CHANGING OCEANS
LA English
DT Proceedings Paper
CT 9th Pan Ocean Remote Sensing Conference, PORSEC2008
CY DEC 02-06, 2008
CL S China Sea Inst Oceanog, Guangzhou, PEOPLES R CHINA
SP Natl Nat Sci Fdn China, Chinese Acad Sci, Guangzhou Assoc Sci & Technol, Guangdong Nat Sci Fdn
HO S China Sea Inst Oceanog
DE Sea ice; RADARSAT Geophysical Processor System; Cracks; Beaufort Sea;
   Kinematics; Finite strain; Strong discontinuities; Deformation gradient
ID MOTION
AB Sea ice in the Arctic plays an important role in the Earth's climate and has been an early indicator of global warming. Remote sensing data, particularly synthetic aperture radar (SAR) imagery of Arctic regions, can help us understand the complex processes controlling sea ice dynamics and thermodynamics. The RADARSAT Geophysical Processor System (RGPS) was developed by the Polar Remote Sensing Group at the Jet Propulsion Laboratory (JPL) to extract sea ice motion data from SAR imagery. A set of points initially forming a regular grid is tracked providing displacements at each point over time. If the set of points in the original configuration is viewed as the vertices of square cells then the motion of the points determines the deformation of the cells. With this interpretation, grid quantities such as divergence, shear, and vorticity can be approximated using the nodal displacements. In this work an alternative approach for evaluating the deformation of sea ice from these data is proposed that uses the deformation gradient and a kinematic crack algorithm. With this approach, the deformation in a cell is assumed to be due solely to a displacement discontinuity caused by a crack. Then a minimization approach is used to find the crack dimension and orientation for each cell that best fits the nodal displacements. The kinematic crack algorithm is illustrated using RGPS data for a period of 16 days in February and March of 2004 for a region in the Beaufort Sea lying between Banks Island in the East and Point Barrow in the West.
C1 [Peterson, K.; Sulsky, D.] Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA.
   [Sulsky, D.] Univ New Mexico, Dept Math & Stat, Albuquerque, NM 87131 USA.
RP Peterson, K (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA.
EM kjpeter@sandia.gov; sulsky@math.unm.edu
FU National Science Foundation [ARC-0621173]
FX Thanks to Ron Kwok of JPL for providing the RGPS data used in this
   analysis and for many enlightening discussions about sea ice. Thanks
   also to Giang Nguyen for assistance in analyzing some of the data. The
   support of the National Science Foundation under grant ARC-0621173 is
   also gratefully acknowledged.
NR 14
TC 0
Z9 0
U1 0
U2 0
PU SPRINGER-VERLAG BERLIN
PI BERLIN
PA HEIDELBERGER PLATZ 3, D-14197 BERLIN, GERMANY
BN 978-3-642-16540-5
PY 2011
BP 123
EP 139
DI 10.1007/978-3-642-16541-2_7
PG 17
WC Oceanography; Remote Sensing
SC Oceanography; Remote Sensing
GA BH0HQ
UT WOS:000395049400007
ER

PT S
AU Leggett, SK
   Burningham, B
   Saumon, D
   Marley, MS
   Warren, SJ
   Jones, HRA
   Pinfield, DJ
   Smart, RL
AF Leggett, S. K.
   Burningham, B.
   Saumon, D.
   Marley, M. S.
   Warren, S. J.
   Jones, H. R. A.
   Pinfield, D. J.
   Smart, R. L.
BE Martin, EL
   Ge, J
   Lin, W
TI Mid-infrared followup of cold brown dwarfs: Diversity in age, mass and
   metallicity
SO RESEARCH, SCIENCE AND TECHNOLOGY OF BROWN DWARFS AND EXOPLANETS
SE EPJ Web of Conferences
LA English
DT Proceedings Paper
CT International Conference on Occasion of a Total Eclipse of the Sun
CY JUL 20-24, 2009
CL Shanghai, PEOPLES R CHINA
SP US Natl Sci Fdn, Shanghai Astronom Observ, Chinese Acad Sci, Natl Sci Fdn China, Nanjing Inst Astronom Opt & Technol, Univ Sci & Technol China, Purple Mt Observ
ID SPITZER-SPACE-TELESCOPE; EXOPLANET HOST STAR; T-DWARFS; SKY SURVEY;
   2MASS; SPECTRA; DISCOVERY; COMPANION; UKIDSS; TEMPERATURE
AB We use Spitzer IRAC 3.6-8.0 mu m photometry of late-type T dwarfs to investigate various trends which can aid the planning and interpretation of infrared (IR) surveys for the coldest T or Y dwarfs. Brown dwarfs with effective temperature (T-eff) < 700K emit > 50% of their flux at lambda > 3 mu m, and the ratio of the mid-IR to the near-IR flux becomes very sensitive to T-eff. The color H - [4.5] is a good indicator of T-eff with a weak dependence on metallicity ([m/H]) and gravity (g) while H - K and [4.5] - [5.8] are sensitive to [m/H] and g. Thus T-eff and g can be constrained and mass and age can then be determined from evolutionary models. There are 12 dwarfs known with H - [4.5] > 3.0 and 500 less than or similar to T-eff K less than or similar to 800, which we examine in detail. The ages of these dwarfs range from very young (0.1-1.0 Gyr) to old (3-12 Gyr). The mass range is possibly as low as 5 M-Jup to 70 M-Jup, and [m/H] also spans a large range of similar to -0.3 to similar to +0.3. The T8-T9 dwarfs found so far in the UKIRT IR Deep Sky Survey are unexpectedly young and low-mass. Extensions to the warm Spitzer and WISE space missions are needed to obtain mid-IR data for cold brown dwarfs, and to discover more of these rare objects.
C1 [Leggett, S. K.] Gemini Observ, 670 N Aohoku Pl, Hilo, HI 96720 USA.
   [Burningham, B.; Jones, H. R. A.; Pinfield, D. J.] Hertfordshire U, Three Rivers, England.
   [Saumon, D.] LANL, Los Alamos, NM 87545 USA.
   [Marley, M. S.] NASA Ames, Mountain View, CA 94040 USA.
   [Warren, S. J.] Imperial Coll London, London, England.
   [Smart, R. L.] Astron Obs Torino, Turin, Italy.
RP Leggett, SK (reprint author), Gemini Observ, 670 N Aohoku Pl, Hilo, HI 96720 USA.
EM sleggett@gemini.edu
OI Leggett, Sandy/0000-0002-3681-2989
NR 28
TC 1
Z9 1
U1 0
U2 1
PU E D P SCIENCES
PI CEDEX A
PA 17 AVE DU HOGGAR PARC D ACTIVITES COUTABOEUF BP 112, F-91944 CEDEX A,
   FRANCE
SN 2100-014X
BN 978-2-7598-0664-5
J9 EPJ WEB CONF
PY 2011
VL 16
AR UNSP 06007
DI 10.1051/epjconf/20111606007
PG 6
WC Astronomy & Astrophysics
SC Astronomy & Astrophysics
GA BBO05
UT WOS:000307650700040
ER

PT S
AU Sun, JG
AF Sun, J. G.
BE Thompson, DO
   Chimenti, DE
TI QUANTITATIVE THREE-DIMENSIONAL IMAGING BY THERMAL TOMOGRAPHY METHOD
SO REVIEW OF PROGRESS IN QUANTITATIVE NONDESTRUCTIVE EVALUATION, VOLS 30A
   AND 30B
SE AIP Conference Proceedings
LA English
DT Proceedings Paper
CT 37th Annual Review of Progress in Quantitative Nondestructive Evaluation
   (QNDE)
CY JUL 18-23, 2010
CL San Diego, CA
SP Iowa State Univ, Ctr Nondestruct Evaluat, QNDE
DE Thermal Tomography; Three-Dimensional Imaging; Thermal Imaging
ID THERMOGRAPHY
AB Pulsed thermal imaging has been widely used for nondestructive evaluation of engineering materials. Development of advanced data processing methods has improved the capabilities of this technology. However, many limitations still present. Current data-processing methods intended for property measurement are mostly based on mathematical models that are only related to gross material properties such as thickness-averaged thermal diffusivity or sample thickness (or defect depth). These models cannot account for material property variations within the sample volume. On the other hand, data-processing methods intended for internal-flaw detection are usually not suitable for inspection of complex material systems. In addition to these fundamental issues, a prior knowledge for some parameters of the tested material is normally required in order to perform data processing with an appropriate model or to interpret result. These problems can all be addressed by a recently-developed thermal tomography method. It utilizes the one-sided flash thermal-imaging data to construct three-dimensional data of material's thermal effusivity in the entire sample volume. This paper discusses the theories and presents typical results obtained by this method.
C1 Argonne Natl Lab, Nucl Engn Div, Argonne, IL 60439 USA.
RP Sun, JG (reprint author), Argonne Natl Lab, Nucl Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA.
NR 10
TC 1
Z9 1
U1 1
U2 3
PU AMER INST PHYSICS
PI MELVILLE
PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA
SN 0094-243X
BN 978-0-7354-0888-3
J9 AIP CONF PROC
PY 2011
VL 1335
BP 430
EP 437
DI 10.1063/1.3591884
PG 8
WC Physics, Applied
SC Physics
GA BYH04
UT WOS:000298674300051
ER

PT S
AU Schmidt, KF
   Little, JR
   Ellingson, WA
   Meitzler, TJ
   Green, W
AF Schmidt, Karl F.
   Little, Jack R.
   Ellingson, William A.
   Meitzler, Thomas J.
   Green, William
BE Thompson, DO
   Chimenti, DE
TI MINIATURIZED HAND HELD MICROWAVE INTERFERENCE SCANNING SYSTEM FOR NDE OF
   DIELECTRIC ARMOR AND ARMOR SYSTEMS
SO REVIEW OF PROGRESS IN QUANTITATIVE NONDESTRUCTIVE EVALUATION, VOLS 30A
   AND 30B
SE AIP Conference Proceedings
LA English
DT Proceedings Paper
CT 37th Annual Review of Progress in Quantitative Nondestructive Evaluation
   (QNDE)
CY JUL 18-23, 2010
CL San Diego, CA
SP Iowa State Univ, Ctr Nondestruct Evaluat, QNDE
DE Microwave; NDT; Ceramics; Composites; Armor
AB Inspection of ceramic-based armor has advanced through development of a microwave-based, portable. non-contact NDE system. Recently, this system was miniaturized and made wireless for maximum utility in field applications. The electronic components and functionality of the laboratory system are retained, with alternative means of position input for creation of scan images. Validation of the detection capability was recently demonstrated using specially fabricated surrogates and ballistic impact-damaged specimens. The microwave data results have been compared to data from laboratory-based microwave interferometry systems and digital x-ray imaging. The microwave interference scanning has been shown to reliably detect cracks, laminar features and material property variations. The authors present details of the system operation, descriptions of the test samples used and recent results obtained.
C1 [Schmidt, Karl F.; Little, Jack R.] Evisive Inc, Baton Rouge, LA USA.
   [Ellingson, William A.] Argonne Natl Lab, Argonne, IL 60439 USA.
   [Meitzler, Thomas J.] US Army Res Dev Command Tank Automot Res, Dev & Eng Ctr, Warren, MI 39180 USA.
   [Green, William] US Army Res Lab, Aberdeen Proving Ground, MD 21005 USA.
RP Schmidt, KF (reprint author), Evisive Inc, Baton Rouge, LA USA.
RI Meitzler, Thomas/D-1065-2017
FU US Army Tank-Automative Research, Development and Engineering Center
   (TARDEC); US Army Research Laboratory; US Air Force Research Laboratory
FX Worl included in the report is supported by the US Army Tank-Automative
   Research, Development and Engineering Center (TARDEC), US Army Research
   Laboratory and US Air Force Research Laboratory. Evisive would also like
   to acknowledge project participation and support by Argonne National
   Laboratory.
NR 10
TC 0
Z9 0
U1 0
U2 0
PU AMER INST PHYSICS
PI MELVILLE
PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA
SN 0094-243X
BN 978-0-7354-0888-3
J9 AIP CONF PROC
PY 2011
VL 1335
BP 1021
EP 1028
DI 10.1063/1.3592049
PG 8
WC Physics, Applied
SC Physics
GA BYH04
UT WOS:000298674300124
ER

PT S
AU Prokofiev, I
   Cumblidge, SE
   Doctor, SR
AF Prokofiev, Iouri
   Cumblidge, Stephen E.
   Doctor, Steven R.
BE Thompson, DO
   Chimenti, DE
TI INSPECTION OF NICKEL ALLOY WELDS: RESULTS FROM FIVE-YEAR INTERNATIONAL
   PROGRAM
SO REVIEW OF PROGRESS IN QUANTITATIVE NONDESTRUCTIVE EVALUATION, VOLS 30A
   AND 30B
SE AIP Conference Proceedings
LA English
DT Proceedings Paper
CT 37th Annual Review of Progress in Quantitative Nondestructive Evaluation
   (QNDE)
CY JUL 18-23, 2010
CL San Diego, CA
SP Iowa State Univ, Ctr Nondestruct Evaluat, QNDE
DE Dissimilar Metal Welds; Nondestructive Testing; Ultrasound; Eddy
   Current; Potential Drop; Stress Corrosion Cracking; Primary Water Stress
   Corrosion Cracking; Bottom Mounted Instrumentation
AB The U.S. Nuclear Regulatory Commission established and coordinated the international Program for the Inspection of Nickel alloy Components (PINC). The goal of PINC was to evaluate the capabilities of various nondestructive examination (NDE) techniques to detect and characterize primary water stress corrosion cracking (PWSCC) in dissimilar metal welds. Round-robin results showed that a combination of conventional and phased-array ultrasound provide the highest performance for flaw detection and depth sizing in dissimilar metal piping welds. The effective detection of flaws in bottom-mounted instrumentation penetrations by eddy current and ultrasound shows that it may be possible to reliably inspect these components in the field.
C1 [Prokofiev, Iouri; Cumblidge, Stephen E.] US Nucl Regulatory Commiss, Washington, DC 20555 USA.
   [Doctor, Steven R.] Pacif NW Natl Lab, Richland, WA USA.
RP Prokofiev, I (reprint author), US Nucl Regulatory Commiss, Washington, DC 20555 USA.
FU U.S. Nuclear Regulatory Commission [DE-AC05-76RL01830]; NRC JCN [N6593];
   Iouri Prokofiev, NRC Project
FX This work was sponsored by the U.S. Nuclear Regulatory Commission under
   Contract DE-AC05-76RL01830; NRC JCN N6593; Iouri Prokofiev, NRC Project
   Monitor.
NR 8
TC 0
Z9 0
U1 0
U2 0
PU AMER INST PHYSICS
PI MELVILLE
PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA
SN 0094-243X
BN 978-0-7354-0888-3
J9 AIP CONF PROC
PY 2011
VL 1335
BP 1055
EP 1062
DI 10.1063/1.3592053
PG 8
WC Physics, Applied
SC Physics
GA BYH04
UT WOS:000298674300128
ER

PT S
AU Ramuhalli, P
   Good, MS
   Harris, RJ
   Bond, LJ
   Ruud, CO
   Diaz, AA
   Anderson, MT
AF Ramuhalli, P.
   Good, M. S.
   Harris, R. J.
   Bond, L. J.
   Ruud, C. O.
   Diaz, A. A.
   Anderson, M. T.
BE Thompson, DO
   Chimenti, DE
TI METHODS FOR THE IN-SITU CHARACTERIZATION OF CAST AUSTENITIC STAINLESS
   STEEL MICROSTRUCTURES
SO REVIEW OF PROGRESS IN QUANTITATIVE NONDESTRUCTIVE EVALUATION, VOLS 30A
   AND 30B
SE AIP Conference Proceedings
LA English
DT Proceedings Paper
CT 37th Annual Review of Progress in Quantitative Nondestructive Evaluation
   (QNDE)
CY JUL 18-23, 2010
CL San Diego, CA
SP Iowa State Univ, Ctr Nondestruct Evaluat, QNDE
DE CASS; Microstructure Characterization; Ultrasonic NDE; Backscattering;
   Attenuation
ID ULTRASOUND
AB Cast austenitic stainless steel (CASS) that was commonly used in U.S. nuclear power plants is a coarse-grained, elastically anisotropic material. Its engineering properties made it a material of choice for selected designs of nuclear power reactor systems. However, the material manufacturing and fabrication processes result in a variety of coarse-grain microstructures that make current ultrasonic in-service inspection of components quite challenging. To address inspection needs, new ultrasonic inspection approaches are being sought. However, overcoming the deleterious and variable effects of the microstructure on the interrogating ultrasonic beam may require knowledge of the microstructure, for potential optimization of inspection parameters to enhance the probability of detection (POD). The ability to classify microstructure type (e.g. polycrystalline or columnar) has the potential to guide selection of optimal NDE approaches. This paper discusses the application of ultrasonic and electromagnetic methods for classifying CASS microstructures, when making measurements from the outside surface of the component. Results to date demonstrate the potential of these measurements to discriminate between two consistent microstructures - equiaxed-grain material versus columnar-grain material. The potential for fusion of ultrasonic and electromagnetic measurements for in-situ microstructure characterization in CASS materials will be explored.
C1 [Ramuhalli, P.; Good, M. S.; Harris, R. J.; Bond, L. J.; Ruud, C. O.; Diaz, A. A.; Anderson, M. T.] Pacific NW Natl Lab, Appl Phys & Spect Grp, Richland, WA 99352 USA.
RP Ramuhalli, P (reprint author), Pacific NW Natl Lab, Appl Phys & Spect Grp, Richland, WA 99352 USA.
OI Ramuhalli, Pradeep/0000-0001-6372-1743
NR 22
TC 2
Z9 2
U1 0
U2 1
PU AMER INST PHYSICS
PI MELVILLE
PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA
SN 0094-243X
BN 978-0-7354-0888-3
J9 AIP CONF PROC
PY 2011
VL 1335
BP 1089
EP 1096
DI 10.1063/1.3592057
PG 8
WC Physics, Applied
SC Physics
GA BYH04
UT WOS:000298674300132
ER

PT S
AU Ramuhalli, P
   Bond, LJ
   Griffin, J
   Henager, C
   Dixit, M
AF Ramuhalli, P.
   Bond, L. J.
   Griffin, J.
   Henager, C., Jr.
   Dixit, M.
BE Thompson, DO
   Chimenti, DE
TI DIAGNOSTIC AND PROGNOSTIC TOOLS FOR RESIDUAL LIFE ESTIMATION IN AGING
   NUCLEAR POWER PLANT COMPONENTS
SO REVIEW OF PROGRESS IN QUANTITATIVE NONDESTRUCTIVE EVALUATION, VOLS 30A
   AND 30B
SE AIP Conference Proceedings
LA English
DT Proceedings Paper
CT 37th Annual Review of Progress in Quantitative Nondestructive Evaluation
   (QNDE)
CY JUL 18-23, 2010
CL San Diego, CA
SP Iowa State Univ, Ctr Nondestruct Evaluat, QNDE
DE Light Water Reactor; Life Extension; Prognostics; Diagnostics; Aging
   Management
AB A central issue in life extension for the current fleet of light water nuclear power reactors (LWR) is the early detection and monitoring of significant materials degradation. To meet this need, nondestructive methods that are suitable for continuous monitoring over extended time periods (months to years) are needed. A related issue is the ability to estimate remaining useful life (RUL) of components and systems based on condition assessment or degradation information. Monitoring for early detection of materials degradation requires novel sensors and enhanced data integration techniques. A range of acoustic and electromagnetic measurement methods may be suitable, including acoustic microscopy, eddy current and magnetic Barkhausen emission. Prognostic methods that predict rate of degradation and remaining life based on phenomena that can be described by linear elastic fracture mechanics have been reported by several researchers. However, the challenge of predicting remaining life starting from earlier phases of degradation is largely unsolved. This paper discusses an assessment of selected diagnostic techniques, and the application of Bayesian prognostic algorithms to detection of early degradation and rate of degradation/life prediction. Such measurement and modeling methods are expected to form the basis for a new range of advanced diagnostic and prognostic approaches for assessing and monitoring life extension of ageing light water reactors.
C1 [Ramuhalli, P.; Bond, L. J.; Griffin, J.; Henager, C., Jr.; Dixit, M.] Pacific NW Natl Lab, Appl Phys Grp, Richland, WA 99352 USA.
RP Ramuhalli, P (reprint author), Pacific NW Natl Lab, Appl Phys Grp, Richland, WA 99352 USA.
OI Ramuhalli, Pradeep/0000-0001-6372-1743; Henager,
   Chuck/0000-0002-8600-6803
NR 23
TC 0
Z9 0
U1 1
U2 5
PU AMER INST PHYSICS
PI MELVILLE
PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA
SN 0094-243X
BN 978-0-7354-0888-3
J9 AIP CONF PROC
PY 2011
VL 1335
BP 1467
EP 1474
DI 10.1063/1.3592104
PG 8
WC Physics, Applied
SC Physics
GA BYH04
UT WOS:000298674300179
ER

PT S
AU Wang, K
   Chien, HT
   Lawrence, WP
   Engel, D
   Sheen, SH
AF Wang, K.
   Chien, H. T.
   Lawrence, W. P.
   Engel, D.
   Sheen, S. H.
BE Thompson, DO
   Chimenti, DE
TI DEVELOPMENT OF A NOVEL ULTRASONIC WAVEGUIDE TRANSDUCER FOR UNDER-SODIUM
   VIEWING
SO REVIEW OF PROGRESS IN QUANTITATIVE NONDESTRUCTIVE EVALUATION, VOLS 30A
   AND 30B
SE AIP Conference Proceedings
LA English
DT Proceedings Paper
CT 37th Annual Review of Progress in Quantitative Nondestructive Evaluation
   (QNDE)
CY JUL 18-23, 2010
CL San Diego, CA
SP Iowa State Univ, Ctr Nondestruct Evaluat, QNDE
DE Ultrasonic Waveguide; Under-Sodium Viewing
AB A novel ultrasonic waveguide transducer (UWT) has been developed for under-sodium inspection of sodium-cooled fast reactor (SFR). Its performance was evaluated and compared with other four types of waveguide designs. The signal transmission efficiency and detection sensitivity has been greatly improved. The preliminary results in molten sodium demonstrate that our novel ultrasonic waveguide transducer is able to achieve 1 mm lateral resolution and 0.5 mm vertical resolution in molten sodium with temperature ranged from 300 degrees F to 650 degrees F.
C1 [Wang, K.; Chien, H. T.; Lawrence, W. P.; Engel, D.; Sheen, S. H.] Argonne Natl Lab, Nucl Engn Div, Argonne, IL 60439 USA.
RP Wang, K (reprint author), Argonne Natl Lab, Nucl Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA.
NR 13
TC 0
Z9 0
U1 0
U2 1
PU AMER INST PHYSICS
PI MELVILLE
PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA
SN 0094-243X
BN 978-0-7354-0888-3
J9 AIP CONF PROC
PY 2011
VL 1335
BP 1655
EP 1662
DI 10.1063/1.3592127
PG 8
WC Physics, Applied
SC Physics
GA BYH04
UT WOS:000298674300202
ER

PT J
AU Jung, D
   Horlein, R
   Kiefer, D
   Letzring, S
   Gautier, DC
   Schramm, U
   Hubsch, C
   Ohm, R
   Albright, BJ
   Fernandez, JC
   Habs, D
   Hegelich, BM
AF Jung, D.
   Hoerlein, R.
   Kiefer, D.
   Letzring, S.
   Gautier, D. C.
   Schramm, U.
   Huebsch, C.
   Oehm, R.
   Albright, B. J.
   Fernandez, J. C.
   Habs, D.
   Hegelich, B. M.
TI Development of a high resolution and high dispersion Thomson parabola
SO REVIEW OF SCIENTIFIC INSTRUMENTS
LA English
DT Article
ID PROTON-BEAMS; ION-BEAMS; LASER; SOLIDS
AB Here, we report on the development of a novel high resolution and high dispersion Thomson parabola for simultaneously resolving protons and low-Z ions of more than 100 MeV/nucleon necessary to explore novel laser ion acceleration schemes. High electric and magnetic fields enable energy resolutions of Delta E/E < 5% at 100 MeV/nucleon and impede premature merging of different ion species at low energies on the detector plane. First results from laser driven ion acceleration experiments performed at the Trident Laser Facility demonstrate high resolution and superior species and charge state separation of this novel Thomson parabola for ion energies of more than 30 MeV/nucleon. (C) 2011 American Institute of Physics. [doi :10.1063/1.3523428]
C1 [Jung, D.; Letzring, S.; Gautier, D. C.; Albright, B. J.; Fernandez, J. C.; Hegelich, B. M.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA.
   [Jung, D.; Hoerlein, R.; Kiefer, D.; Huebsch, C.; Oehm, R.; Habs, D.; Hegelich, B. M.] Ludwig Maximilians Univ Munchen, Dept Phys, D-85748 Garching, Germany.
   [Jung, D.; Hoerlein, R.; Kiefer, D.; Habs, D.] Max Planck Inst Quantum Opt, D-85748 Garching, Germany.
   [Schramm, U.] Forschungszentrum Dresden Rossendmf, D-01314 Dresden, Germany.
RP Jung, D (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA.
EM daniel.jung@physik.uni-muenchen.de
RI Schramm, Ulrich/C-9393-2012; Fernandez, Juan/H-3268-2011; Hegelich,
   Bjorn/J-2689-2013; 
OI Schramm, Ulrich/0000-0003-0390-7671; Fernandez,
   Juan/0000-0002-1438-1815; Albright, Brian/0000-0002-7789-6525
NR 29
TC 34
Z9 34
U1 1
U2 23
PU AMER INST PHYSICS
PI MELVILLE
PA CIRCULATION & FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1,
   MELVILLE, NY 11747-4501 USA
SN 0034-6748
J9 REV SCI INSTRUM
JI Rev. Sci. Instrum.
PD JAN
PY 2011
VL 82
IS 1
AR 013306
DI 10.1063/1.3523428
PG 6
WC Instruments & Instrumentation; Physics, Applied
SC Instruments & Instrumentation; Physics
GA 723ZJ
UT WOS:000287545600017
PM 21280824
ER

PT J
AU Ravichandran, J
   Kardel, JT
   Scullin, ML
   Bahk, JH
   Heijmerikx, H
   Bowers, JE
   Majumdar, A
AF Ravichandran, J.
   Kardel, J. T.
   Scullin, M. L.
   Bahk, J. -H.
   Heijmerikx, H.
   Bowers, J. E.
   Majumdar, A.
TI An apparatus for simultaneous measurement of electrical conductivity and
   thermopower of thin films in the temperature range of 300-750 K
SO REVIEW OF SCIENTIFIC INSTRUMENTS
LA English
DT Article
ID THERMOELECTRIC-MATERIALS; SEEBECK COEFFICIENT; RESISTIVITY
AB An automated apparatus capable of measuring the electrical conductivity and thermopower of thin films over a temperature range of 300-750 K is reported. A standard dc resistance measurement in van der Pauw geometry was used to evaluate the electrical conductivity, and the thermopower was measured using the differential method. The design of the instrument, the methods used for calibration, and the measurement procedure are described in detail. Given the lack of a standard National Institute of Standards and Technology (Gaithersburg, Md.) sample for high temperature thermopower calibration, the disclosed calibration procedure shall be useful for calibration of new instruments. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3529438]
C1 [Ravichandran, J.] Univ Calif Berkeley, Appl Sci & Technol Grad Grp, Berkeley, CA 94720 USA.
   [Ravichandran, J.; Majumdar, A.] Univ Calif Berkeley, Lawrence Berkeley Lab, Div Mat Sci, Berkeley, CA 94720 USA.
   [Kardel, J. T.; Scullin, M. L.; Majumdar, A.] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA.
   [Bahk, J. -H.; Bowers, J. E.] Univ Calif Santa Barbara, Dept Elect & Comp Engn, Santa Barbara, CA 93106 USA.
   [Heijmerikx, H.] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA.
   [Majumdar, A.] Univ Calif Berkeley, Dept Mech Engn, Berkeley, CA 94720 USA.
RP Ravichandran, J (reprint author), Univ Calif Berkeley, Appl Sci & Technol Grad Grp, Berkeley, CA 94720 USA.
EM jayakanth@berkeley.edu
RI Ravichandran, Jayakanth/H-6329-2011; Bowers, John/B-3486-2012
OI Ravichandran, Jayakanth/0000-0001-5030-9143; Bowers,
   John/0000-0003-4270-8296
FU Division of Materials Sciences and Engineering, Office of Basic Energy
   Sciences, U.S. Department of Energy [DE-AC02-05CH11231]; Link foundation
FX The authors thank Mr. Steven Montalvo and Mr. Ken Yee of the Machine
   shop for the assistance in fabricating the components used in the
   apparatus, Dr. Rajeev Singh for useful discussions and suggestions, and
   Mr. Arvind Chari for the assistance in the measurements. We thank
   Professor Ali Shakouri for providing the SiGe bulk sample for the
   calibration measurements. The financial support for the work was
   provided by the Division of Materials Sciences and Engineering, Office
   of Basic Energy Sciences, U.S. Department of Energy under the Contract
   No. DE-AC02-05CH11231. J.R. acknowledges the Link energy fellowship from
   the Link foundation.
NR 18
TC 10
Z9 10
U1 2
U2 19
PU AMER INST PHYSICS
PI MELVILLE
PA CIRCULATION & FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1,
   MELVILLE, NY 11747-4501 USA
SN 0034-6748
J9 REV SCI INSTRUM
JI Rev. Sci. Instrum.
PD JAN
PY 2011
VL 82
IS 1
AR 015108
DI 10.1063/1.3529438
PG 4
WC Instruments & Instrumentation; Physics, Applied
SC Instruments & Instrumentation; Physics
GA 723ZJ
UT WOS:000287545600052
PM 21280859
ER

PT J
AU Roy, PK
   Greenway, WG
   Kwan, JW
   Seidl, PA
   Waldron, WL
   Wu, JK
AF Roy, Prabir K.
   Greenway, Wayne G.
   Kwan, Joe W.
   Seidl, Peter A.
   Waldron, William L.
   Wu, James K.
TI Li+ alumino-silicate ion source development for the neutralized drift
   compression experiment
SO REVIEW OF SCIENTIFIC INSTRUMENTS
LA English
DT Article
ID HIGH-CURRENT DENSITY; PLASMA DIAGNOSTICS; POSITIVE-IONS; ELECTRON-GUN;
   EMISSION; FUSION; SIMULATION; CATHODES; BEAMS
AB We report results on lithium alumino-silicate ion source development in preparation for warm dense matter heating experiments on the new neutralized drift compression experiment II. The practical limit to the current density for a lithium alumino-silicate source is determined by the maximum operating temperature that the ion source can withstand before running into problems of heat transfer, melting of the alumino-silicate material, and emission lifetime. Using small prototype emitters, at a temperature of approximate to 1275 degrees C, a space-charge limited Li+ beam current density of J approximate to 1 mA/cm(2) was obtained. The lifetime of the ion source was approximate to 50 h while pulsing at a rate of 0.033 Hz with a pulse duration of 5-6 mu s. (C) 2011 American Institute of Physics. [doi :10.1063/1.3545824]
C1 [Roy, Prabir K.; Greenway, Wayne G.; Kwan, Joe W.; Seidl, Peter A.; Waldron, William L.; Wu, James K.] Univ Calif Berkeley, Lawrence Berkeley Lab, Berkeley, CA 94720 USA.
RP Roy, PK (reprint author), Univ Calif Berkeley, Lawrence Berkeley Lab, 1 Cyclotron Rd, Berkeley, CA 94720 USA.
EM PKRoy@lbl.gov
FU Office of Science, Office of Fusion Energy Sciences, of the U.S.
   Department of Energy [DE-AC02-05CH11231]
FX The authors thank Frank Bieniosek, Alex Friedman, Dave Grote, Grant
   Logan, and Jean-Luc Vay for useful discussions. This work was supported
   by the Director, Office of Science, Office of Fusion Energy Sciences, of
   the U.S. Department of Energy under Contract No. DE-AC02-05CH11231.
NR 31
TC 11
Z9 11
U1 2
U2 3
PU AMER INST PHYSICS
PI MELVILLE
PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA
SN 0034-6748
EI 1089-7623
J9 REV SCI INSTRUM
JI Rev. Sci. Instrum.
PD JAN
PY 2011
VL 82
IS 1
AR 013304
DI 10.1063/1.3545824
PG 7
WC Instruments & Instrumentation; Physics, Applied
SC Instruments & Instrumentation; Physics
GA 723ZJ
UT WOS:000287545600015
PM 21280822
ER

PT S
AU Chao, AW
   Chou, WR
AF Chao, Alexander W.
   Chou, Weiren
BE Chao, AW
   Chou, W
TI Reviews of Accelerator Science and Technology Volume 4 Editorial Preface
SO REVIEWS OF ACCELERATOR SCIENCE AND TECHNOLOGY, VOL 4: ACCELERATOR
   APPLICATIONS IN INDUSTRY AND THE ENVIRONMENT
SE Reviews of Accelerator Science and Technology
LA English
DT Editorial Material; Book Chapter
C1 [Chao, Alexander W.] SLAC Natl Accelerator Lab, Menlo Pk, CA 94025 USA.
   [Chou, Weiren] Fermilab Natl Accelerator Lab, Batavia, IL 60510 USA.
RP Chao, AW (reprint author), SLAC Natl Accelerator Lab, Menlo Pk, CA 94025 USA.
EM achao@slac.stanford.edu; chou@fnal.gov
NR 0
TC 0
Z9 0
U1 0
U2 0
PU WORLD SCIENTIFIC PUBL CO PTE LTD
PI SINGAPORE
PA PO BOX 128 FARRER RD, SINGAPORE 9128, SINGAPORE
SN 1793-6268
BN 978-981-438-399-8; 978-981-4383-98-1
J9 REV ACCEL SCI TECH
PY 2011
VL 4
BP VII
EP VIII
DI 10.1142/S1793626811000628
PG 2
WC Physics, Applied; Physics, Particles & Fields
SC Physics
GA BE2SJ
UT WOS:000369969400001
ER

PT B
AU Dunkle, JA
   Cate, JHD
AF Dunkle, Jack A.
   Cate, Jamie H. D.
BE Rodnina, MV
   Wintermeyer, W
   Green, R
TI The packing of ribosomes in crystals and polysomes
SO RIBOSOMES: STRUCTURE, FUNCTION, AND DYNAMICS
LA English
DT Proceedings Paper
CT 2010 Ribosome Meeting
CY MAY 03-07, 2010
CL Orvieto, ITALY
ID FREE PROTEIN-SYNTHESIS; GENOME-WIDE ANALYSIS; ELONGATION-FACTOR G;
   TRANSFER-RNA; MESSENGER-RNA; ESCHERICHIA-COLI; 70S RIBOSOME; ANGSTROM
   RESOLUTION; L1 STALK; EUKARYOTIC TRANSLATION
C1 [Dunkle, Jack A.; Cate, Jamie H. D.] Univ Calif Berkeley, Dept Mol & Cell Biol, Phys Biosci Div, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA.
RP Dunkle, JA (reprint author), Univ Calif Berkeley, Dept Mol & Cell Biol, Phys Biosci Div, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA.
NR 65
TC 3
Z9 3
U1 0
U2 2
PU SPRINGER-VERLAG WIEN
PI VIENNA
PA SACHSENPLATZ 4-6, A-1201 VIENNA, AUSTRIA
BN 978-3-7091-0214-5
PY 2011
BP 65
EP 73
PG 9
WC Biochemistry & Molecular Biology; Cell Biology
SC Biochemistry & Molecular Biology; Cell Biology
GA BYN73
UT WOS:000299455400006
ER

PT B
AU Whitford, PC
   Altman, RB
   Geggier, P
   Terry, DS
   Munro, JB
   Onuchic, JN
   Spahn, CMT
   Sanbonmatsu, KY
   Blanchard, SC
AF Whitford, P. C.
   Altman, R. B.
   Geggier, P.
   Terry, D. S.
   Munro, J. B.
   Onuchic, J. N.
   Spahn, C. M. T.
   Sanbonmatsu, K. Y.
   Blanchard, S. C.
BE Rodnina, MV
   Wintermeyer, W
   Green, R
TI Dynamic views of ribosome function: Energy landscapes and ensembles
SO RIBOSOMES: STRUCTURE, FUNCTION, AND DYNAMICS
LA English
DT Proceedings Paper
CT 2010 Ribosome Meeting
CY MAY 03-07, 2010
CL Orvieto, ITALY
ID AMINOACYL-TRANSFER-RNA; NORMAL-MODE ANALYSIS; ELONGATION-FACTOR G;
   MOLECULAR-DYNAMICS; CRYSTAL-STRUCTURE; HYBRID STATE; L1 STALK;
   CONFORMATIONAL TRANSITIONS; CRYOELECTRON MICROSCOPY; TRANSLATION
   ELONGATION
C1 [Whitford, P. C.; Sanbonmatsu, K. Y.] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA.
RP Whitford, PC (reprint author), Los Alamos Natl Lab, Div Theoret, MS K710, Los Alamos, NM 87545 USA.
RI Blanchard, Scott/A-5804-2009
NR 105
TC 4
Z9 4
U1 0
U2 3
PU SPRINGER-VERLAG WIEN
PI VIENNA
PA SACHSENPLATZ 4-6, A-1201 VIENNA, AUSTRIA
BN 978-3-7091-0214-5
PY 2011
BP 303
EP 319
PG 17
WC Biochemistry & Molecular Biology; Cell Biology
SC Biochemistry & Molecular Biology; Cell Biology
GA BYN73
UT WOS:000299455400024
ER

PT J
AU Niederberger, T
   Hartung, S
   Hopfner, KP
   Tresch, A
AF Niederberger, Theresa
   Hartung, Sophia
   Hopfner, Karl-Peter
   Tresch, Achim
TI Processive RNA decay by the exosome Merits of a quantitative bayesian
   sampling approach
SO RNA BIOLOGY
LA English
DT Editorial Material
DE RNA degradation; exosome structure; processive enzymes; enzyme kinetics;
   bayesian inference; parameter estimation; Markov Chain Monte Carlo
   sampling
ID ARCHAEAL EXOSOME; YEAST EXOSOME; DEGRADATION; MECHANISM; COMPLEX;
   EXORIBONUCLEASE; EXONUCLEASES; SULFOLOBUS; DOMAIN; CORE
AB RNA exosomes are large multi-subunit protein complexes involved in controlled and processive 3' to 5' RNA degradation. Exosomes form large molecular chambers and harbor multiple nuclease sites as well as RNA binding regions. This makes a quantitative kinetic analysis of RNA degradation with reliable parameter and error estimates challenging. For instance, recent quantitative biochemical assays revealed that degradation speed and efficiency depend on various factors, such as the type of RNA binding caps and the RNA length. We propose the combination of a differential equation model with Bayesian Markov Chain Monte Carlo (MCMC) sampling for a more robust and reliable analysis of such complex kinetic systems. Using the exosome as a paradigm, it is shown that conventional "best fit" approaches to parameter estimation are outperformed by the MCMC method. The parameter distribution returned by MCMC sampling allows for a reliable and meaningful comparison of the data from different time series. In the case of the exosome, we find that the cap structures of the exosome have a direct effect on the recruitment and degradation of RNA, and that these effects are RNA length-dependent. The described approach can be widely applied to any processive reaction with a similar kinetics like the XRN1-dependent RNA degradation, RNA/DNA synthesis by polymerases and protein synthesis by the ribosome.
C1 [Niederberger, Theresa; Hopfner, Karl-Peter; Tresch, Achim] Univ Munich, Ctr Integrated Prot Sci, Munich, Germany.
   [Niederberger, Theresa; Hopfner, Karl-Peter; Tresch, Achim] Univ Munich, Munich Ctr Adv Photon, Gene Ctr, Dept Biochem, Munich, Germany.
   [Hartung, Sophia] Univ Calif Berkeley, Lawrence Berkeley Lab, Berkeley, CA 94720 USA.
RP Hopfner, KP (reprint author), Univ Munich, Ctr Integrated Prot Sci, Munich, Germany.
EM hopfner@lmb.uni-muenchen.de; tresch@lmb.uni-muenchen.de
RI Hopfner, Karl-Peter/B-6864-2014
OI Hopfner, Karl-Peter/0000-0002-4528-8357
NR 31
TC 2
Z9 2
U1 0
U2 0
PU LANDES BIOSCIENCE
PI AUSTIN
PA 1806 RIO GRANDE ST, AUSTIN, TX 78702 USA
SN 1547-6286
J9 RNA BIOL
JI RNA Biol.
PD JAN-FEB
PY 2011
VL 8
IS 1
BP 55
EP 60
DI 10.4161/rna.14067
PG 6
WC Biochemistry & Molecular Biology
SC Biochemistry & Molecular Biology
GA 736JY
UT WOS:000288492200011
PM 21282980
ER

PT J
AU Brown, MA
   Dworkin, M
AF Brown, Marilyn A.
   Dworkin, Michael
BE Sovacool, BK
TI THE ENVIRONMENTAL DIMENSION OF ENERGY SECURITY
SO ROUTLEDGE HANDBOOK OF ENERGY SECURITY
SE Routledge International Handbooks
LA English
DT Article; Book Chapter
C1 [Brown, Marilyn A.] Georgia Inst Technol, Sch Publ Policy, Atlanta, GA 30332 USA.
   [Dworkin, Michael] US EPA, Off Gen Counsel, Washington, DC USA.
RP Brown, MA (reprint author), Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA.
NR 47
TC 2
Z9 2
U1 0
U2 1
PU ROUTLEDGE
PI LONDON
PA 11 NEW FETTER LANE, LONDON EC4P 4EE, ENGLAND
BN 978-0-203-83460-2
J9 ROUT INT HANDB
PY 2011
BP 176
EP 190
PG 15
WC Environmental Studies; International Relations
SC Environmental Sciences & Ecology; International Relations
GA BXG97
UT WOS:000296099000009
ER

PT J
AU Ni'mah, H
   Chen, WF
   Shen, YC
   Kuo, PL
AF Ni'mah, Hikmatun
   Chen, Wei-Fu
   Shen, Yu-Cheng
   Kuo, Ping-Lin
TI Sulfonated nanoplates in proton conducting membranes for fuel cells
SO RSC ADVANCES
LA English
DT Article
ID POLYMER ELECTROLYTE MEMBRANES; ZIRCONIUM-PHOSPHATE; COMPOSITE MEMBRANES;
   EXCHANGE MEMBRANES; ION-EXCHANGE; LOW-HUMIDITY; TEMPERATURE;
   PERFORMANCE; NAFION(R); FILLER
AB Surface-functionalized nanoplates are synthesized by anchoring sulfonic acid containing siloxanes on zirconium phosphate, and in turn blended with Nafion to fabricate proton conducting membranes. The effects of these sulfonated nanoplates on proton conduction, hydro-characteristics and fuel cell performance are reported.
C1 [Ni'mah, Hikmatun; Shen, Yu-Cheng; Kuo, Ping-Lin] Natl Cheng Kung Univ, Dept Chem Engn, Tainan, Taiwan.
   [Chen, Wei-Fu] Brookhaven Natl Lab, Dept Chem, Upton, NY 11973 USA.
RP Ni'mah, H (reprint author), Natl Cheng Kung Univ, Dept Chem Engn, Tainan, Taiwan.
EM wfchen@bnl.gov; plkuo@mail.ncku.edu.tw
RI Chen, Wei-Fu/C-5692-2012
NR 39
TC 9
Z9 9
U1 0
U2 10
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 2046-2069
J9 RSC ADV
JI RSC Adv.
PY 2011
VL 1
IS 6
BP 968
EP 972
DI 10.1039/c1ra00203a
PG 5
WC Chemistry, Multidisciplinary
SC Chemistry
GA 833YH
UT WOS:000295920900007
ER

PT J
AU Etschmann, BE
   Black, JR
   Grundler, PV
   Borg, S
   Brewe, D
   McPhail, DC
   Spiccia, L
   Brugger, J
AF Etschmann, Barbara E.
   Black, Jay R.
   Grundler, Pascal V.
   Borg, Stacey
   Brewe, Dale
   McPhail, D. C.
   Spiccia, Leone
   Brugger, Joel
TI Copper(I) speciation in mixed thiosulfate-chloride and ammonia-chloride
   solutions: XAS and UV-Visible spectroscopic studies
SO RSC ADVANCES
LA English
DT Article
ID RAY-ABSORPTION SPECTROSCOPY; IN-SITU XAS; HYDROTHERMAL SOLUTIONS;
   CRYSTAL-STRUCTURE; THERMODYNAMIC BEHAVIOR; THEORETICAL PREDICTION;
   ACTIVITY-COEFFICIENTS; AQUEOUS-ELECTROLYTES; COMPLEX-FORMATION;
   HIGH-PRESSURES
AB Thiosulfate and ammonia mixtures may be more environmentally benign alternatives to cyanide for leaching Au from ores. In this method, the Cu(I)/Cu(II) couple acts as a redox mediator aiding in the oxidative dissolution of metallic Au. Information about the speciation of Cu(I) and Cu(II) in these lixiviant solutions is paramount to the optimization of gold ore processing conditions. With this in mind, we have carried out XANES, EXAFS and UV-Vis spectroscopic studies of the speciation of Cu(I) in mixed thiosulfate-chloride and ammonia-chloride solutions. In thiosulfate-chloride solutions, the EXAFS studies indicate that the geometry of the predominant Cu(I) complex is distorted trigonal (triangular planar), with an average of 2 sulfur atoms + 1 oxygen atom occupying the coordination sphere. This indicates that the stability of the [Cu(S2O3)(3)](5-) complex is lower than previously proposed. Formation constants for Cu(I) thiosulfate complexes have been derived on the basis of systematic UV-Vis measurements of solutions with varying [S2O3]/[Cl] ratios. Only one mixed chloride-thiosulfate complex, [Cu(H2O)(S2O3)Cl](2-), was found to predominate over the range of conditions investigated. For Cu(I) in ammonia-chloride solutions, our results confirm the broad stability of [Cu(NH3)(2)](+) and we have also identified a stable mixed amminechlorocopper(I) complex, [CuCl(NH3)](+). XAS reveals that these two complexes share a linear geometry. This study demonstrates that combinations of methods are required to decipher the geometry and thermodynamic properties of transitionmetal complexes in mixed ligand chemical systems where many species may coexist. Our results allow more comprehensive predictions of solution speciation and contribute to efforts to design improved methods to process gold ore with thiosulfate and ammonia lixiviants.
C1 [Etschmann, Barbara E.; Grundler, Pascal V.; Brugger, Joel] Univ Adelaide, Sch Earth & Environm Sci, Adelaide, SA 5000, Australia.
   [Etschmann, Barbara E.; Grundler, Pascal V.; Brugger, Joel] S Australian Museum, Div Mineral, Adelaide, SA 5000, Australia.
   [Black, Jay R.; Spiccia, Leone] Monash Univ, Ctr Green Chem, Clayton, Vic 3800, Australia.
   [Black, Jay R.; Spiccia, Leone] Monash Univ, Sch Chem, Clayton, Vic 3800, Australia.
   [Black, Jay R.] Univ Calif Los Angeles, Inst Geophys & Planetary Phys, Los Angeles, CA 90095 USA.
   [Brewe, Dale] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA.
   [Borg, Stacey] CSIRO Explorat & Min, Clayton, Vic, Australia.
   [McPhail, D. C.] Australian Natl Univ, Res Sch Earth Sci, Canberra, ACT 0200, Australia.
RP Etschmann, BE (reprint author), Univ Adelaide, Sch Earth & Environm Sci, Adelaide, SA 5000, Australia.
EM leone.spiccia@monash.edu; joel.brugger@adelaide.edu.au
RI Borg, Stacey/A-6509-2011; Grundler, Pascal/A-4687-2009; Etschmann,
   Barbara/H-7731-2012; Black, Jay/K-3705-2013; Spiccia, Leone/I-8085-2013;
   Brugger, Joel/C-7113-2008
OI Borg, Stacey/0000-0003-3625-4013; Black, Jay/0000-0003-1872-9345;
   Spiccia, Leone/0000-0003-2258-8506; Brugger, Joel/0000-0003-1510-5764
FU Australian Synchrotron Research Program; Commonwealth of Australia;
   Australian Research Council through the Centre for Green Chemistry; U.S.
   Department of Energy, Office of Science, Basic Energy Sciences
   [W-31-109-Eng-38]; Australian Research Council
FX This work was supported by the Australian Synchrotron Research Program,
   which is funded by the Commonwealth of Australia under the Major
   National Research Facilities Program and the Australian Research Council
   through the Centre for Green Chemistry. Use of the Advanced Photon
   Source was supported by the U.S. Department of Energy, Office of
   Science, Basic Energy Sciences, under Contract No. W-31-109-Eng-38. JB
   acknowledges an Australian Research Council Professorial Fellowship.
NR 62
TC 21
Z9 22
U1 4
U2 31
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
   ENGLAND
SN 2046-2069
J9 RSC ADV
JI RSC Adv.
PY 2011
VL 1
IS 8
BP 1554
EP 1566
DI 10.1039/c1ra00708d
PG 13
WC Chemistry, Multidisciplinary
SC Chemistry
GA 847PV
UT WOS:000296985800021
ER

PT J
AU Garces, JE
   Bozzolo, G
AF Eduardo Garces, Jorge
   Bozzolo, Guillermo
TI Atomistic Simulation of High-Density Uranium Fuels
SO SCIENCE AND TECHNOLOGY OF NUCLEAR INSTALLATIONS
LA English
DT Article
ID DISPERSION FUEL; IRRADIATION BEHAVIOR; LOW-TEMPERATURE; MO; ALUMINUM;
   ALLOYS
AB We apply an atomistic modeling approach to deal with interfacial phenomena in high-density uranium fuels. The effects of Si, as additive to Al or as U-Mo-particles coating, on the behavior of the Al/U-Mo interface is modeled by using the Bozzolo-Ferrante-Smith (BFS) method for alloys. The basic experimental features characterizing the real system are identified, via simulations and atom-by-atom analysis. These include (1) the trend indicating formation of interfacial compounds, (2) much reduced diffusion of Al into U-Mo solid solution due to the high Si concentration, (3) Si depletion in the Al matrix, (4) an unexpected interaction between Mo and Si which inhibits Si diffusion to deeper layers in the U-Mo solid solution, and (5) the minimum amount of Si needed to perform as an effective diffusion barrier. Simulation results related to alternatives to Si dispersed in the Al matrix, such as the use of C coating of U-Mo particles or Zr instead of the Al matrix, are also shown. Recent experimental results confirmed early theoretical proposals, along the lines of the results reported in this work, showing that atomistic computational modeling could become a valuable tool to aid the experimental work in the development of nuclear fuels.
C1 [Eduardo Garces, Jorge] Comis Nacl Energia Atom, Ctr Atom Bariloche, RA-8400 San Carlos De Bariloche, Rio Negro, Argentina.
   [Bozzolo, Guillermo] Argonne Natl Lab, Nucl Engn Div, Argonne, IL 60439 USA.
RP Garces, JE (reprint author), Comis Nacl Energia Atom, Ctr Atom Bariloche, RA-8400 San Carlos De Bariloche, Rio Negro, Argentina.
EM garces@cab.cnea.gov.ar
FU US Department of Energy [DE-AC02-06CH11357]
FX Fruitful discussions with N. Bozzolo are gratefully acknowledged. G.
   Bozzolo acknowledges financial support by the US Department of Energy
   Contract DE-AC02-06CH11357.
NR 35
TC 2
Z9 2
U1 0
U2 0
PU HINDAWI PUBLISHING CORPORATION
PI NEW YORK
PA 410 PARK AVENUE, 15TH FLOOR, #287 PMB, NEW YORK, NY 10022 USA
SN 1687-6075
J9 SCI TECHNOL NUCL INS
JI Sci. Technol. Nucl. Install.
PY 2011
AR 531970
DI 10.1155/2011/531970
PG 16
WC Nuclear Science & Technology
SC Nuclear Science & Technology
GA 851YJ
UT WOS:000297308300001
ER

PT J
AU Solbrig, CW
AF Solbrig, Charles W.
TI Converting Maturing Nuclear Sites to Integrated Power Production Islands
SO SCIENCE AND TECHNOLOGY OF NUCLEAR INSTALLATIONS
LA English
DT Article
AB Nuclear islands, which are integrated power production sites, could effectively sequester and safeguard the US stockpile of plutonium. A nuclear island, an evolution of the integral fast reactor, utilizes all the Transuranics (Pu plus minor actinides) produced in power production, and it eliminates all spent fuel shipments to and from the site. This latter attribute requires that fuel reprocessing occur on each site and that fast reactors be built on-site to utilize the TRU. All commercial spent fuel shipments could be eliminated by converting all LWR nuclear power sites to nuclear islands. Existing LWR sites have the added advantage of already possessing a license to produce nuclear power. Each could contribute to an increase in the nuclear power production by adding one or more fast reactors. Both the TRU and the depleted uranium obtained in reprocessing would be used on-site for fast fuel manufacture. Only fission products would be shipped to a repository for storage. The nuclear island concept could be used to alleviate the strain of LWR plant sites currently approaching or exceeding their spent fuel pool storage capacity. Fast reactor breeding ratio could be designed to convert existing sites to all fast reactors, or keep the majority thermal.
C1 Idaho Natl Lab, Dept Pyroproc Technol, Idaho Falls, ID 83415 USA.
RP Solbrig, CW (reprint author), Idaho Natl Lab, Dept Pyroproc Technol, Idaho Falls, ID 83415 USA.
EM charles.solbrig@inl.gov
FU US Department of Energy, Science, and Technology [W-31-109-eng-38]
FX This paper was supported by the US Department of Energy, Science, and
   Technology, under Contract W-31-109-eng-38.
NR 8
TC 0
Z9 0
U1 0
U2 0
PU HINDAWI PUBLISHING CORPORATION
PI NEW YORK
PA 410 PARK AVENUE, 15TH FLOOR, #287 PMB, NEW YORK, NY 10022 USA
SN 1687-6075
J9 SCI TECHNOL NUCL INS
JI Sci. Technol. Nucl. Install.
PY 2011
AR 519538
DI 10.1155/2011/519538
PG 10
WC Nuclear Science & Technology
SC Nuclear Science & Technology
GA 851YH
UT WOS:000297308100001
ER

PT J
AU Woo, W
   Feng, Z
   Wang, XL
   David, SA
AF Woo, W.
   Feng, Z.
   Wang, X-L.
   David, S. A.
TI Neutron diffraction measurements of residual stresses in friction stir
   welding: a review
SO SCIENCE AND TECHNOLOGY OF WELDING AND JOINING
LA English
DT Review
DE Friction stir welding; Residual stress; Neutron diffraction;
   Microstructure
ID 6061-T6 ALUMINUM-ALLOY; AZ31B MAGNESIUM ALLOY; 304L STAINLESS-STEEL;
   MECHANICAL-PROPERTIES; STRAIN-MEASUREMENTS; 2024-T3 ALUMINUM;
   MILD-STEEL; MICROSTRUCTURE; DEFORMATION; TEMPERATURE
AB Significant amounts of residual stresses are often generated during welding and result in critical degradation of the structural integrity and performance of components. Neutron diffraction has become a well established technique for the determination of residual stresses in welds because of the unique deep penetration, three-dimensional mapping capability, and volume averaged bulk measurements characteristic of the scattering neutron beam. Friction stir welding has gained prominence in recent years. The authors reviewed a number of neutron diffraction measurements of residual stresses in friction stir welds and highlighted examples addressing how the microstructures and residual stresses are correlated with each other. An example of in situ neutron diffraction measurement result shows the evolution of the residual stresses during welding.
C1 [Feng, Z.; David, S. A.] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA.
   [Woo, W.] Korea Atom Energy Res Inst, Div Neutron Sci, Taejon 305353, South Korea.
   [Wang, X-L.] Oak Ridge Natl Lab, Neutron Scattering Sci Div, Oak Ridge, TN 37831 USA.
RP Feng, Z (reprint author), Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA.
EM fengz@ornl.gov
RI Wang, Xun-Li/C-9636-2010; Feng, Zhili/H-9382-2012; 
OI Wang, Xun-Li/0000-0003-4060-8777; Feng, Zhili/0000-0001-6573-7933; WOO,
   Wanchuck/0000-0003-0350-5357
FU US Department of Energy [DE-AC05-00OR22725]; US Department of Energy,
   Office of Basic Energy Sciences, Scientific User Facilities Division
   [DE-AC0500OR22725]; UT-Battelle, LLC; Korean government
FX Z. L. Feng and S. A. David were sponsored by the Assistant Secretary for
   Energy Efficiency and Renewable Energy, Vehicle Technologies Program, as
   part of the High Temperature Materials Laboratory User Program, Oak
   Ridge National Laboratory, managed by UT-Battle, LLC, for the US
   Department of Energy under contract no. DE-AC05-00OR22725. X.-L. Wang
   was sponsored by the US Department of Energy, Office of Basic Energy
   Sciences, Scientific User Facilities Division under Contract no.
   DE-AC0500OR22725 with UT-Battelle, LLC. Wanchuck Woo was sponsored by
   the Nuclear Research and Development Program of the Korea Science and
   Engineering Foundation funded by the Korean government. The authors
   would like to thank P. J. Withers, T. Holden, H. Choo, D. W. Brown, B.
   Clausen, M. B. Prime, C. R. Hubbard and M. I. Ripley for their useful
   discussions.
NR 84
TC 26
Z9 28
U1 3
U2 55
PU MANEY PUBLISHING
PI LEEDS
PA STE 1C, JOSEPHS WELL, HANOVER WALK, LEEDS LS3 1AB, W YORKS, ENGLAND
SN 1362-1718
J9 SCI TECHNOL WELD JOI
JI Sci. Technol. Weld. Join.
PD JAN
PY 2011
VL 16
IS 1
BP 23
EP 32
DI 10.1179/136217110X12731414739916
PG 10
WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical
   Engineering
SC Materials Science; Metallurgy & Metallurgical Engineering
GA 710KA
UT WOS:000286509300004
ER

PT J
AU Kosar, T
   Akturk, I
   Balman, M
   Wang, XQ
AF Kosar, Tevfik
   Akturk, Ismail
   Balman, Mehmet
   Wang, Xinqi
TI PetaShare: A reliable, efficient and transparent distributed storage
   management system
SO SCIENTIFIC PROGRAMMING
LA English
DT Article
DE Distributed data storage; metadata management; asynchronous replication;
   advanced buffer; reliability; performance; data-intensive science;
   PetaShare
AB Modern collaborative science has placed increasing burden on data management infrastructure to handle the increasingly large data archives generated. Beside functionality, reliability and availability are also key factors in delivering a data management system that can efficiently and effectively meet the challenges posed and compounded by the unbounded increase in the size of data generated by scientific applications. We have developed a reliable and efficient distributed data storage system, PetaShare, which spans multiple institutions across the state of Louisiana. At the back-end, PetaShare provides a unified name space and efficient data movement across geographically distributed storage sites. At the front-end, it provides light-weight clients the enable easy, transparent and scalable access. In PetaShare, we have designed and implemented an asynchronously replicated multi-master metadata system for enhanced reliability and availability, and an advanced buffering system for improved data transfer performance. In this paper, we present the details of our design and implementation, show performance results, and describe our experience in developing a reliable and efficient distributed data management system for data-intensive science.
C1 [Kosar, Tevfik] SUNY Buffalo, Dept Comp Sci & Engn, Buffalo, NY 14260 USA.
   [Kosar, Tevfik; Wang, Xinqi] Louisiana State Univ, Dept Comp Sci, Baton Rouge, LA 70803 USA.
   [Kosar, Tevfik] Louisiana State Univ, Ctr Computat & Technol, Baton Rouge, LA 70803 USA.
   [Akturk, Ismail] Bilkent Univ, Dept Comp Engn, Ankara, Turkey.
   [Balman, Mehmet] Univ Calif Berkeley, Lawrence Berkeley Lab, Computat Res Div, Berkeley, CA 94720 USA.
RP Kosar, T (reprint author), SUNY Buffalo, Dept Comp Sci & Engn, Buffalo, NY 14260 USA.
EM tkosar@buffalo.edu
RI Balman, Mehmet/J-6058-2012
FU NSF [CNS-0619843, CNS-0846052, OCI-0926701]
FX This project is in part sponsored by NSF under award numbers CNS-0619843
   (PetaShare), CNS-0846052 (CAREER) and OCI-0926701 (Stork). This work
   benefits from the use of resources of the Louisiana Optical Network
   Initiative (LONI). We also would like to thank iRODS and Parrot teams
   for their contributions.
NR 21
TC 0
Z9 0
U1 0
U2 1
PU HINDAWI PUBLISHING CORPORATION
PI NEW YORK
PA 410 PARK AVENUE, 15TH FLOOR, #287 PMB, NEW YORK, NY 10022 USA
SN 1058-9244
EI 1875-919X
J9 SCI PROGRAMMING-NETH
JI Sci. Program.
PY 2011
VL 19
IS 1
BP 27
EP 43
DI 10.3233/SPR-2011-0317
PG 17
WC Computer Science, Software Engineering
SC Computer Science
GA 734GG
UT WOS:000288322000004
ER

PT J
AU Pojprapai, S
   Jones, JL
   Vodenitcharova, T
   Bernier, JV
   Hoffman, M
AF Pojprapai (Imlao), Soodkhet
   Jones, Jacob L.
   Vodenitcharova, Tania
   Bernier, Joel V.
   Hoffman, Mark
TI Investigation of the domain switching zone near a crack tip in pre-poled
   lead zirconate titanate ceramic via in situ X-ray diffraction
SO SCRIPTA MATERIALIA
LA English
DT Article
DE Ferroelectric; Domain switching zone; In situ; X ray diffraction;
   Fracture toughness
ID R-CURVE BEHAVIOR
AB The domain orientation distributions around the loaded crack tip in a poled piezoelectric ceramic were measured in situ by using a high-energy synchrotron X-ray source The results show the dynamic domain switching behavior around the switching zone The relationship between the stress intensity factor and switching zone is revealed During mechanical loading, the domain switching zone significantly enlarges with an increase in the stress intensity factor Moreover, the mechanical depoling effect generated by the stress around the crack tip is detected (C) 2010 Published by Elsevier Ltd on behalf of Acta Materialia Inc
C1 [Pojprapai (Imlao), Soodkhet] Suranaree Univ Technol, Nakorn, Ratchasima, Thailand.
   [Pojprapai (Imlao), Soodkhet; Vodenitcharova, Tania; Hoffman, Mark] UNSW, Sch Mat Sci & Engn, Sydney, NSW, Australia.
   [Jones, Jacob L.] Univ Florida, Dept Mat Sci & Engn, Gainesville, FL 32611 USA.
   [Bernier, Joel V.] Lawrence Livermore Natl Lab, Livermore, CA USA.
RP Pojprapai, S (reprint author), Suranaree Univ Technol, Nakorn, Ratchasima, Thailand.
RI Jones, Jacob/A-8361-2008; Hoffman, Mark/E-5021-2012
OI Hoffman, Mark/0000-0003-2927-1165
FU Australian Research Council [DP0558596]; Industry/University Cooperative
   Research Center (I/UCRC); Faculty of Engineering, Khonkaen University;
   National Electronics and Computer Technology Center; National Science
   and Technology Development Agency, Thailand; US Department of Energy,
   Office of Science, Office of Basic Energy Sciences [DEAC02-06CH11357]
FX This project was supported by an Australian Research Council Discovery
   Grant DP0558596 and ARNAM S Pojprapai acknowledges Industry/University
   Cooperative Research Center (I/UCRC) in HDD Component, the Faculty of
   Engineering, Khonkaen University and National Electronics and Computer
   Technology Center, National Science and Technology Development Agency,
   Thailand for supporting the project Use of the Advanced Photon Source
   was supported by the US Department of Energy, Office of Science, Office
   of Basic Energy Sciences, under Contract No DEAC02-06CH11357 The authors
   would like to thank Michelle Cottrell, Mesut Varlioglu and Ulrich
   Lienert (APS) for fruitful discussions
NR 14
TC 8
Z9 8
U1 1
U2 11
PU PERGAMON-ELSEVIER SCIENCE LTD
PI OXFORD
PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND
SN 1359-6462
J9 SCRIPTA MATER
JI Scr. Mater.
PD JAN
PY 2011
VL 64
IS 1
BP 1
EP 4
DI 10.1016/j.scriptamat.2010.08.053
PG 4
WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary;
   Metallurgy & Metallurgical Engineering
SC Science & Technology - Other Topics; Materials Science; Metallurgy &
   Metallurgical Engineering
GA 683EA
UT WOS:000284453300001
ER

PT J
AU Li, N
   Wang, J
   Huang, JY
   Misra, A
   Zhang, X
AF Li, N.
   Wang, J.
   Huang, J. Y.
   Misra, A.
   Zhang, X.
TI Influence of slip transmission on the migration of incoherent twin
   boundaries in epitaxial nanotwinned Cu
SO SCRIPTA MATERIALIA
LA English
DT Article
DE Twin boundary; HRTEM; Dislocation; Migration
ID CENTERED-CUBIC METALS; STRAIN-RATE SENSITIVITY; SITU TEM OBSERVATIONS;
   ULTRAHIGH-STRENGTH; ROOM-TEMPERATURE; NANOSCALE TWINS; GRAIN-BOUNDARY;
   GROWTH TWINS; THIN-FILMS; COPPER
AB Using in situ nanoindentation, we studied the migration mechanisms of Sigma 3{1 1 2} incoherent twin boundary (ITB) in epitaxial nanotwinned Cu films. ITBs migrate by propagation of steps or disconnections with step heights of three or multiples of three {1 1 1} interplanar distances, and the migration may lead to the detwinning of nanotwins. The transmission of a glide dislocation across an ITB is shown to form a sessile dislocation in the ITB and locally pin the boundary at the site of the slip transmission. (C) 2010 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
C1 [Li, N.; Zhang, X.] Texas A&M Univ, Dept Mech Engn, Mat Sci & Engn Program, College Stn, TX 77843 USA.
   [Li, N.; Wang, J.; Misra, A.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA.
   [Huang, J. Y.] Sandia Natl Labs, Albuquerque, NM 87185 USA.
RP Li, N (reprint author), Texas A&M Univ, Dept Mech Engn, Mat Sci & Engn Program, College Stn, TX 77843 USA.
EM nanli@lanl.gov; zhangx@tamu.edu
RI Li, Nan /F-8459-2010; Huang, Jianyu/C-5183-2008; Misra,
   Amit/H-1087-2012; Zhang, Xinghang/H-6764-2013; Wang, Jian/F-2669-2012
OI Li, Nan /0000-0002-8248-9027; Zhang, Xinghang/0000-0002-8380-8667; Wang,
   Jian/0000-0001-5130-300X
FU NSF-DMR [0644835]; DOE, Office of Science, Office of Basic Energy
   Sciences; US Department of Energy's National Nuclear Security
   Administration [DE-AC04-94AL85000]
FX X.Z., at Texas A&M University, acknowledges financial support by the
   NSF-DMR Metallic Materials and Nanostructures program, under grant No.
   0644835. A.M., J.W. and N.L., at Los Alamos National Laboratory, are
   supported by DOE, Office of Science, Office of Basic Energy Sciences. In
   situ TEM experiments (with J.H. at SNL) were performed at the Center for
   Integrated Nanotechnologies through a user project. Sandia National
   Laboratories is a multi-program laboratory operated by Sandia
   Corporation, a wholly owned subsidiary of Lock-heed Martin company, for
   the US Department of Energy's National Nuclear Security Administration
   under contract DE-AC04-94AL85000. Dr. Osman Anderoglu is acknowledged
   for his technical assistance with sputter deposition of Cu films at
   Texas A&M University.
NR 35
TC 52
Z9 52
U1 5
U2 69
PU PERGAMON-ELSEVIER SCIENCE LTD
PI OXFORD
PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND
SN 1359-6462
J9 SCRIPTA MATER
JI Scr. Mater.
PD JAN
PY 2011
VL 64
IS 2
BP 149
EP 152
DI 10.1016/j.scriptamat.2010.09.031
PG 4
WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary;
   Metallurgy & Metallurgical Engineering
SC Science & Technology - Other Topics; Materials Science; Metallurgy &
   Metallurgical Engineering
GA 687YW
UT WOS:000284815500012
ER

PT J
AU Solis, J
AF Solis, John
GP IEEE
TI PRIVATE SEARCHING FOR SENSITIVE FILE SIGNATURES
SO SECRYPT 2011: PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON SECURITY
   AND CRYPTOGRAPHY
LA English
DT Proceedings Paper
CT International Conference on Security and Cryptography (SECRYPT)
CY JUL 18-21, 2011
CL ETSII Univ Seville, Seville, SPAIN
SP Inst Syst & Technologies Information, Control & Commun, Inst Elect & Elect Engn, Inst Elect & Elect Engn Syst Council
HO ETSII Univ Seville
DE Private searching; Private matching; Homomorphic encryption applications
AB We consider the problem of privately searching for sensitive or classified file signatures on an untrusted server. Inspired by the private stream searching system of Ostrovsky and Skeith, we propose a new scheme optimized for matching individual file signatures (versus keyword matching in documents). Our optimization stems from the simple observation that a complete list of matching file signatures can be replaced by a much smaller encrypted bitmask. This approach reduces a server's response overhead from being linear in the number of matched documents to linear with respect to a system robustness parameter.
C1 Sandia Natl Labs, Livermore, CA 94550 USA.
RP Solis, J (reprint author), Sandia Natl Labs, Livermore, CA 94550 USA.
EM jhsolis@sandia.gov
NR 4
TC 1
Z9 1
U1 0
U2 0
PU IEEE
PI NEW YORK
PA 345 E 47TH ST, NEW YORK, NY 10017 USA
PY 2011
BP 341
EP 344
PG 4
WC Computer Science, Information Systems; Computer Science, Theory &
   Methods
SC Computer Science
GA BB2SG
UT WOS:000342217900043
ER

PT S
AU Botiz, I
   Schlaad, H
   Reiter, G
AF Botiz, Ioan
   Schlaad, Helmut
   Reiter, Guenter
BE Muller, AHE
   Borisov, O
TI Processes of Ordered Structure Formation in Polypeptide Thin Film
   Solutions
SO SELF ORGANIZED NANOSTRUCTURES OF AMPHIPHILIC BLOCK COPOLYMERS II
SE Advances in Polymer Science
LA English
DT Review; Book Chapter
DE Humidity; Hydrogen bonding; Macromolecular self-assembly; Nucleation;
   Solvent effects; Supersaturation
ID COIL BLOCK-COPOLYMERS; SOLID-STATE STRUCTURE; LIQUID-CRYSTALLINE
   STRUCTURES; POLY(GAMMA-BENZYL L-GLUTAMATE); PHASE-BEHAVIOR; ROD;
   SOLVENTS; NUCLEATION
AB An experimental study is presented on the hierarchical assembly of alpha-helical block copolymers polystyrene-poly(gamma-benzyl-L-glutamate) into anisotropic ordered structures. We transformed thin solid films into solutions through exposure to solvent vapor and studied the nucleation and growth of ordered three-dimensional structures in such solutions, with emphasis on the dependence of these processes on supersaturation with respect to the solubility limit. Interestingly, polymer solubility could be significantly influenced via variation of humidity in the surrounding gas phase. It is concluded that the interfacial tension between the ordered structures and the solution increased with humidity. The same effect was observed for other protic non-solvents in the surrounding gas phase and is attributed to a complexation of poly(gamma-benzyl-L-glutamate) by protic non-solvent molecules (via hydrogen-bonding interactions). This change of polymer solubility was demonstrated to be reversible by addition or removal of small amounts of protic non-solvent in the surrounding gas phase. At a constant polymer concentration, ordered ellipsoidal structures could be dissolved by removing water or methanol present in the solution. Such structures formed once again when water or methanol was reintroduced via the vapor phase.
C1 [Botiz, Ioan] Argonne Natl Lab, Ctr Nanoscale Mat, Argonne, IL 60439 USA.
   [Schlaad, Helmut] Max Planck Inst Colloids & Interfaces, D-14424 Potsdam, Germany.
   [Reiter, Guenter] Univ Freiburg, Inst Phys, D-79104 Freiburg, Germany.
RP Botiz, I (reprint author), Argonne Natl Lab, Ctr Nanoscale Mat, 9700 S Cass Ave, Argonne, IL 60439 USA.
EM ibotiz@anl.gov; Helmut.Schlaad@mpikg.mpg.de;
   guenter.reiter@physik.uni-freiburg.de
RI Mueller, Axel/B-7591-2009; Botiz, Ioan/I-3209-2012; 
OI Mueller, Axel/0000-0001-9423-9829; Botiz, Ioan/0000-0002-8555-1084;
   Reiter, Gunter/0000-0003-4578-8316
NR 38
TC 3
Z9 3
U1 1
U2 16
PU SPRINGER-VERLAG BERLIN
PI BERLIN
PA HEIDELBERGER PLATZ 3, D-14197 BERLIN, GERMANY
SN 0065-3195
BN 978-3-642-22297-9; 978-3-642-22296-2
J9 ADV POLYM SCI
JI Adv. Polym. Sci.
PY 2011
VL 242
BP 117
EP 149
DI 10.1007/12_2010_67
D2 10.1007/978-3-642-22297-9
PG 33
WC Polymer Science
SC Polymer Science
GA BYI48
UT WOS:000298921200005
ER

PT B
AU Vermote, S
   Wagemans, C
   Serot, O
   Heyse, J
   Soldner, T
   Geltenbort, P
   Almahamid, I
   Tian, G
   Rao, L
AF Vermote, S.
   Wagemans, C.
   Serot, O.
   Heyse, J.
   Soldner, T.
   Geltenbort, P.
   Almahamid, I.
   Tian, G.
   Rao, L.
BE Wagemans, C
   Wagemans, J
   Dhondt, P
TI CHARACTERISTICS OF LIGHT CHARGED PARTICLE EMISSION IN THE TERNARY
   FISSION OF (CF)-C-250 AND (CF)-C-252 AT DIFFERENT EXCITATION ENERGIES
SO SEMINAR ON FISSION, 2010
LA English
DT Proceedings Paper
CT 7th Seminar on Fission
CY MAY 17-20, 2010
CL Het Pand, BELGIUM
SP Univ Gent, SCK CEN, Fonds Wetenschappelijk Onderzoek, Flanders Res Fdn
ID NEUTRON-INDUCED FISSION; ALPHA; TRITON
AB The emission probabilities and the energy distributions of tritons, a and He-6 particles emitted in the spontaneous ternary fission (zero excitation energy) of Cf-250 and Cf-252 and in the cold neutron induced fission (excitation energy approximate to 6.5 MeV) of Cf-249 and Cf-251 are determined. The particle identification was done with suited Delta E-E telescope detectors, at the IRMM (Geel, Belgium) for the spontaneous fission and at the ILL (Grenoble, France) for the neutron induced fission measurements. Hence particle emission characteristics of the fissioning systems Cf-250 and Cf-252 are obtained at zero and at about 6.5 MeV excitation energies. While the triton emission probability is hardly influenced by the excitation energy, the He-4 and He-6 emission probability in spontaneous fission is higher than for neutron induced fission. This can be explained by the strong influence of the cluster preformation probability on the ternary particle emission probability.
C1 [Vermote, S.; Wagemans, C.] Univ Ghent, Dept Phys & Astron, B-9000 Ghent, Belgium.
   [Serot, O.] CEN Cadarache, DEN, DER, SPRC,LEPh, F-13108 St Paul Les Durance, France.
   [Heyse, J.] CEN SCK, B-2400 Mol, Belgium.
   [Heyse, J.] EC JRC Inst Reference Mat & Measurements, B-2440 Geel, Belgium.
   [Soldner, T.; Geltenbort, P.] Inst Laue Langevin, F-38042 Grenoble, France.
   [Almahamid, I.] New York State Dept Hlth, Wadsworth Ctr, Albany, NY 12201 USA.
   [Tian, G.; Rao, L.] Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA.
   [Soldner, T.] Tech Univ Munich, Phys Dept E18, D-85748 Garching, Germany.
RP Vermote, S (reprint author), Univ Ghent, Dept Phys & Astron, B-9000 Ghent, Belgium.
EM sofie.vermote@ugent.be
FU Belgian Science Policy Office of the Belgian State
FX Part of this work was performed in the framework of the Interuniversity
   Attraction Poles project financed by the Belgian Science Policy Office
   of the Belgian State.
NR 13
TC 0
Z9 0
U1 0
U2 0
PU WORLD SCIENTIFIC PUBL CO PTE LTD
PI SINGAPORE
PA PO BOX 128 FARRER RD, SINGAPORE 9128, SINGAPORE
BN 978-981-4322-73-7
PY 2011
BP 145
EP 153
PG 9
WC Physics, Nuclear
SC Physics
GA BH0BH
UT WOS:000394554800015
ER

PT B
AU Chatillon, A
   Granter, T
   Tajeb, J
   Belier, G
   Laurent, B
   Noda, S
   Haight, RC
   Devlin, M
   Nelson, RO
   O'Donnell, JM
AF Chatillon, A.
   Granter, T.
   Tajeb, J.
   Belier, G.
   Laurent, B.
   Noda, S.
   Haight, R. C.
   Devlin, M.
   Nelson, R. O.
   O'Donnell, J. M.
BE Wagemans, C
   Wagemans, J
   Dhondt, P
TI ENERGY MEASUREMENT OF PROMPT FISSION NEUTRONS IN (PU)-P-239(N,F) FOR
   INCIDENT NEUTRON ENERGIES FROM 1 TO 200 MEV
SO SEMINAR ON FISSION, 2010
LA English
DT Proceedings Paper
CT 7th Seminar on Fission
CY MAY 17-20, 2010
CL Het Pand, BELGIUM
SP Univ Gent, SCK CEN, Fonds Wetenschappelijk Onderzoek, Flanders Res Fdn
AB Prompt fission neutron spectra in the neutron-induced fission of (PU)-P-239 have been measured for incident neutron energies from 1 to 200 MeV at the Los Alamos Neutron Science Center. Mean energies obtained from the spectra are discussed and compared to theoretical model calculation.
C1 [Chatillon, A.; Granter, T.; Tajeb, J.; Belier, G.; Laurent, B.] CEA, DAM, DIF, F-91297 Arpajon, France.
   [Noda, S.; Haight, R. C.; Devlin, M.; Nelson, R. O.; O'Donnell, J. M.] Los Alamos Natl Lab, LANSCE, Los Alamos, NM 87545 USA.
RP Chatillon, A (reprint author), CEA, DAM, DIF, F-91297 Arpajon, France.
RI Devlin, Matthew/B-5089-2013
OI Devlin, Matthew/0000-0002-6948-2154
FU CEA/DAM; DOE/NNSA; US Department of Energy at the LANL
FX This work was performed under the auspices of a cooperation agreement
   between CEA/DAM and DOE/NNSA on fundamental sciences and benefitted from
   the use of the LANSCE accelerator facility and was performed in part
   under the auspices of the US Department of Energy at the LANL.
NR 12
TC 0
Z9 0
U1 0
U2 0
PU WORLD SCIENTIFIC PUBL CO PTE LTD
PI SINGAPORE
PA PO BOX 128 FARRER RD, SINGAPORE 9128, SINGAPORE
BN 978-981-4322-73-7
PY 2011
BP 173
EP 179
PG 7
WC Physics, Nuclear
SC Physics
GA BH0BH
UT WOS:000394554800018
ER

PT J
AU Hobbs, DT
   Peters, TB
   Taylor-Pashow, KML
   Fink, SD
AF Hobbs, D. T.
   Peters, T. B.
   Taylor-Pashow, K. M. L.
   Fink, S. D.
TI Development of an Improved Titanate-Based Sorbent for Strontium and
   Actinide Separations under Strongly Alkaline Conditions
SO SEPARATION SCIENCE AND TECHNOLOGY
LA English
DT Article
DE alkaline waste; ion exchange; ionic strength; neptunium; peroxotitanate;
   plutonium; temperature; uranium
AB High-level nuclear waste produced from fuel reprocessing operations at the Savannah River Site (SRS) requires pretreatment to remove 134,137Cs, 90Sr, and alpha-emitting radionuclides (i.e., actinides) prior to disposal onsite as low level waste. The separation processes at SRS include the sorption of 90Sr and alpha-emitting radionuclides onto monosodium titanate (MST) and caustic side solvent extraction of 137Cs. The MST and separated 137Cs is encapsulated along with the sludge fraction of high-level waste (HLW) into a borosilicate glass waste form for eventual entombment at a federal repository. The predominant alpha-emitting radionuclides in the highly alkaline waste solutions include plutonium isotopes 238Pu, 239Pu, and 240Pu; 237Np; and uranium isotopes, 235U and 238U. This article describes recent results evaluating the performance of an improved sodium titanate material that exhibits increased removal kinetics and capacity for 90Sr and alpha-emitting radionuclides compared to the current baseline material, MST.
C1 [Hobbs, D. T.; Peters, T. B.; Taylor-Pashow, K. M. L.; Fink, S. D.] Savannah River Nucl Solut LLC, Savannah River Natl Lab, Aiken, SC 29808 USA.
RP Hobbs, DT (reprint author), Savannah River Nucl Solut LLC, Savannah River Natl Lab, Aiken, SC 29808 USA.
EM david.hobbs@srnl.doe.gov
FU U.S. Department of Energy through the Office of Waste Processing in the
   Office of Environmental Management
FX We thank the U.S. Department of Energy for funding this work through the
   Office of Waste Processing in the Office of Environmental Management.
   The authors thank the technical staff at the Savannah River National
   Laboratory for their assistance in completing the experimental work
   including Mona Blume, Kim Wyszynksi, and D. Burckhalter, as well as the
   contributions of David Diprete, CeCi Diprete, Curtis Johnson, and Mark
   Jones in completing the many radiochemical and elemental analyses.
NR 12
TC 6
Z9 6
U1 2
U2 22
PU TAYLOR & FRANCIS INC
PI PHILADELPHIA
PA 325 CHESTNUT ST, SUITE 800, PHILADELPHIA, PA 19106 USA
SN 0149-6395
J9 SEP SCI TECHNOL
JI Sep. Sci. Technol.
PY 2011
VL 46
IS 1
BP 119
EP 129
AR PII 931420658
DI 10.1080/01496395.2010.492772
PG 11
WC Chemistry, Multidisciplinary; Engineering, Chemical
SC Chemistry; Engineering
GA 697MR
UT WOS:000285518200013
ER

PT J
AU Wardle, KE
AF Wardle, Kent E.
TI Open-Source CFD Simulations of Liquid-Liquid Flow in the Annular
   Centrifugal Contactor
SO SEPARATION SCIENCE AND TECHNOLOGY
LA English
DT Article
DE computational fluid dynamics (CFD); liquid-liquid extraction;
   reprocessing; turbulent mixing; volume-of-fluid (VOF)
ID ZONE; SEPARATION; VOLUME; FLUID
AB Simulation of the fluid dynamics of solvent extraction in centrifugal contactors requires advanced models to account for complex physical phenomena including turbulent free-surface flow and liquid-liquid dispersion physics. The use of an open-source computational fluid dynamics (CFD) framework allows for implementation of advanced models not feasible in commercial CFD applications. The open-source CFD package OpenFOAM has been used to simulate turbulent, multiphase flow in the annular centrifugal contactor, including simulations of the mixing zone (annular region), and of the coupled operation of the mixing and separation (rotor interior) zones. These simulations are based on the Volume of Fluid (VOF) methodology along with Large Eddy Simulation (LES) for turbulence. The results from these simulations compare favorably with previous simulations using a commercial CFD tool and with available experimental data. They also give insight into the requirements for more advanced multiphase models needed to accurately capture flows in these devices.
C1 Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA.
RP Wardle, KE (reprint author), Argonne Natl Lab, Chem Sci & Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA.
EM kwardle@anl.gov
FU U.S. Department of Energy through the Office of Nuclear Energy
   [DE-AC02-06CH11357]
FX Thanks to Henry Weller of OpenCFD Ltd. for technical support of the
   OpenFOAM code developments. We gratefully acknowledge use of the Fusion
   cluster in the Laboratory Computing Resource Center at Argonne National
   Laboratory as well as the SiCortex 5832 system maintained by Argonne's
   Math and Computer Science Division. This work was funded by the U.S.
   Department of Energy, primarily through the Office of Nuclear Energy's
   Nuclear Energy Advanced Modeling and Simulation Program (NEAMS) under
   Contract DE-AC02-06CH11357.
NR 22
TC 6
Z9 6
U1 0
U2 21
PU TAYLOR & FRANCIS INC
PI PHILADELPHIA
PA 325 CHESTNUT ST, SUITE 800, PHILADELPHIA, PA 19106 USA
SN 0149-6395
J9 SEP SCI TECHNOL
JI Sep. Sci. Technol.
PY 2011
VL 46
IS 15
BP 2409
EP 2417
DI 10.1080/01496395.2011.600748
PG 9
WC Chemistry, Multidisciplinary; Engineering, Chemical
SC Chemistry; Engineering
GA 882PY
UT WOS:000299577600012
ER

PT J
AU Metz, LA
   Payne, RF
   Engelmann, MD
AF Metz, Lori A.
   Payne, Rosara F.
   Engelmann, Mark D.
TI Optimizing Separation of Iodine from Halogen Interferences in
   Preparation for TIMS Analysis
SO SEPARATION SCIENCE AND TECHNOLOGY
LA English
DT Article
DE experimental design; Halogen separation; radioiodine; TIMS
ID ACCELERATOR MASS-SPECTROMETRY; NEUTRON-ACTIVATION; I-129; SAMPLES;
   IONIZATION; EXTRACTION; RATIO
AB Low-level analysis of radioiodine performed by TIMS requires an initial chemical separation from interfering higher electron-affinity halogens. Experiments using I-125 and Cl-36 tracers have shown that iodide can be selectively oxidized and purged from solution while the chloride remains in the solution. A systematic investigation of the experimental factors that affect the oxidation and transfer of iodine along with the separation of iodide from chloride has been completed. Experimental design was used to determine the optimum experimental conditions by obtaining a better understanding of factor affects and interactions. Factors such as gas purge rate, experiment run time, and oxidant concentration were simultaneously studied in a central composite design of experiments and response surfaces were generated from results. Optimizing experimental factors resulted in improved iodide oxidation and transfer efficiencies, halogen separation, and shorter analysis times.
C1 [Metz, Lori A.; Payne, Rosara F.; Engelmann, Mark D.] Pacific NW Natl Lab, Richland, WA 99352 USA.
RP Metz, LA (reprint author), Pacific NW Natl Lab, 902 Battelle Blvd,POB 999, Richland, WA 99352 USA.
EM lori.metz@pnnl.gov
RI Engelhard, Mark/F-1317-2010
FU Pacific Northwest National Laboratory
FX This research was supported by the Pacific Northwest National
   Laboratory's Laboratory Directed Research and Development (LDRD)
   program.
NR 20
TC 0
Z9 0
U1 0
U2 15
PU TAYLOR & FRANCIS INC
PI PHILADELPHIA
PA 325 CHESTNUT ST, SUITE 800, PHILADELPHIA, PA 19106 USA
SN 0149-6395
J9 SEP SCI TECHNOL
JI Sep. Sci. Technol.
PY 2011
VL 46
IS 16
BP 2451
EP 2455
DI 10.1080/01496395.2011.611098
PG 5
WC Chemistry, Multidisciplinary; Engineering, Chemical
SC Chemistry; Engineering
GA 882QD
UT WOS:000299578100001
ER

PT J
AU Kale, S
   Seshadhri, C
AF Kale, Satyen
   Seshadhri, C.
TI AN EXPANSION TESTER FOR BOUNDED DEGREE GRAPHS
SO SIAM JOURNAL ON COMPUTING
LA English
DT Article
DE sublinear algorithms; random walks; graph expansion
AB We consider the problem of testing graph expansion (either vertex or edge) in the bounded degree model [O. Goldreich and D. Ron, On Testing Expansion in Bounded-Degree Graphs, Technical report TR00-020, ECCC, Potsdam, Germany, 2000]. We give a property tester that takes as input a graph with degree bound d, an expansion bound alpha, and a parameter epsilon > 0. The tester accepts the graph with high probability if its expansion is more than alpha, and rejects it with high probability if it is epsilon-far from any graph with expansion alpha' with degree bound d, where alpha' < alpha is a function of alpha. For edge expansion, we obtain alpha' = Omega(alpha(2)/d), and for vertex expansion, we obtain alpha' = Omega(alpha(2)/d(2)). In either case, the algorithm runs in time <(O)over tilde>(n((1+mu))/(2)d(2)/epsilon alpha(2)) for any fixed mu > 0.
C1 [Kale, Satyen] Yahoo Res, Santa Clara, CA 95054 USA.
   [Kale, Satyen; Seshadhri, C.] Princeton Univ, Princeton, NJ 08544 USA.
   [Kale, Satyen] Microsoft Res, Redmond, WA USA.
   [Seshadhri, C.] Sandia Natl Labs, Livermore, CA 94551 USA.
RP Kale, S (reprint author), Yahoo Res, Santa Clara, CA 95054 USA.
EM skale@yahoo-inc.com; scomand@sandia.gov
FU U.S. Department of Energy's National Nuclear Security Administration
   [DE-AC04-94AL85000]
FX Sandia National Laboratories, Livermore, CA 94551 (scomand@sandia.gov).
   Sandia National Laboratories is a multiprogram laboratory managed and
   operated by Sandia Corporation, a wholly owned subsidiary of Lockheed
   Martin Corporation, for the U.S. Department of Energy's National Nuclear
   Security Administration under contract DE-AC04-94AL85000. This work was
   done while the author was at Princeton University.
NR 20
TC 3
Z9 3
U1 0
U2 0
PU SIAM PUBLICATIONS
PI PHILADELPHIA
PA 3600 UNIV CITY SCIENCE CENTER, PHILADELPHIA, PA 19104-2688 USA
SN 0097-5397
J9 SIAM J COMPUT
JI SIAM J. Comput.
PY 2011
VL 40
IS 3
BP 709
EP 720
DI 10.1137/100802980
PG 12
WC Computer Science, Theory & Methods; Mathematics, Applied
SC Computer Science; Mathematics
GA 783UG
UT WOS:000292108900006
ER

PT J
AU Kasiviswanathan, SP
   Lee, HK
   Nissim, K
   Raskhodnikova, S
   Smith, A
AF Kasiviswanathan, Shiva Prasad
   Lee, Homin K.
   Nissim, Kobbi
   Raskhodnikova, Sofya
   Smith, Adam
TI WHAT CAN WE LEARN PRIVATELY?
SO SIAM JOURNAL ON COMPUTING
LA English
DT Article
DE data privacy; probabilistically approximately correct learning;
   statistical query learning; differential privacy
ID STATISTICAL DISCLOSURE CONTROL; RANDOMIZED-RESPONSE; DIFFERENTIAL
   PRIVACY; BOUNDS; STABILITY; NOISE; ALGORITHMS; LATTICES; QUERIES; MODEL
AB Learning problems form an important category of computational tasks that generalizes many of the computations researchers apply to large real-life data sets. We ask, What concept classes can be learned privately, namely, by an algorithm whose output does not depend too heavily on any one input or specific training example? More precisely, we investigate learning algorithms that satisfy differential privacy, a notion that provides strong confidentiality guarantees in contexts where aggregate information is released about a database containing sensitive information about individuals. Our goal is a broad understanding of the resources required for private learning in terms of samples, computation time, and interaction. We demonstrate that, ignoring computational constraints, it is possible to privately agnostically learn any concept class using a sample size approximately logarithmic in the cardinality of the concept class. Therefore, almost anything learnable is learnable privately: specifically, if a concept class is learnable by a (nonprivate) algorithm with polynomial sample complexity and output size, then it can be learned privately using a polynomial number of samples. We also present a computationally efficient private probabilistically approximately correct learner for the class of parity functions. This result dispels the similarity between learning with noise and private learning (both must be robust to small changes in inputs), since parity is thought to be very hard to learn given random classification noise. Local (or randomized response) algorithms are a practical class of private algorithms that have received extensive investigation. We provide a precise characterization of local private learning algorithms. We show that a concept class is learnable by a local algorithm if and only if it is learnable in the statistical query (SQ) model. Therefore, for local private learning algorithms, the similarity to learning with noise is stronger: local learning is equivalent to SQ learning, and SQ algorithms include most known noise-tolerant learning algorithms. Finally, we present a separation between the power of interactive and noninteractive local learning algorithms. Because of the equivalence to SQ learning, this result also separates adaptive and nonadaptive SQ learning.
C1 [Kasiviswanathan, Shiva Prasad] Los Alamos Natl Lab, CCS 3, Los Alamos, NM 87545 USA.
   [Lee, Homin K.] Columbia Univ, Dept Comp Sci, New York, NY 10027 USA.
   [Nissim, Kobbi] Ben Gurion Univ Negev, Dept Comp Sci, IL-84105 Beer Sheva, Israel.
   [Raskhodnikova, Sofya; Smith, Adam] Penn State Univ, Dept Comp Sci & Engn, University Pk, PA 16802 USA.
RP Kasiviswanathan, SP (reprint author), Los Alamos Natl Lab, CCS 3, POB 1663, Los Alamos, NM 87545 USA.
EM kasivisw@gmail.com; hk17@columbia.edu; kobbi@cs.bgu.ac.il;
   sofya@cse.psu.edu; asmith@cse.psu.edu
RI Nissim, Kobbi/B-4912-2012; Nissim, Kobbi/F-1442-2012
OI Nissim, Kobbi/0000-0002-6632-8645; 
FU NSF [CCF-072891, CCF-0729171]; Israel Science Foundation [860/06];
   Frankel Center for Computer Science
FX CCS-3, Los Alamos National Laboratory, Los Alamos, NM 87545
   (kasivisw@gmail.com). Part of this work done while this author was a
   student at Pennsylvania State University and was supported by NSF award
   CCF-072891.; Department of Computer Science, Ben-Gurion University,
   Beersheva 84105, Israel (kobbi@cs.bgu.ac.il). This author's work was
   supported in part by the Israel Science Foundation (grant 860/06) and by
   the Frankel Center for Computer Science.; Department of Computer Science
   and Engineering, Pennsylvania State University, University Park, PA
   16802 (sofya@cse.psu.edu, asmith@cse.psu.edu). The work of these authors
   was supported in part by NSF award CCF-0729171.
NR 57
TC 26
Z9 27
U1 2
U2 4
PU SIAM PUBLICATIONS
PI PHILADELPHIA
PA 3600 UNIV CITY SCIENCE CENTER, PHILADELPHIA, PA 19104-2688 USA
SN 0097-5397
EI 1095-7111
J9 SIAM J COMPUT
JI SIAM J. Comput.
PY 2011
VL 40
IS 3
BP 793
EP 826
DI 10.1137/090756090
PG 34
WC Computer Science, Theory & Methods; Mathematics, Applied
SC Computer Science; Mathematics
GA 783UG
UT WOS:000292108900011
ER

EF